CID 16134026

Amino-[[4-[2-[(4-butylphenyl)methylamino]acetyl]piperazin-1-yl]methyl]-dichloro-heptahydroxy-n-methyl-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C77H75Cl2N11O18
SMILES
CCCCC1=CC=C(C=C1)CNCC(=O)N2CCN(CC2)CC3=C(C=C4[C@H](NC(=O)[C@@H]5[C@@H](C6=CC(=C(C=C6)OC7=CC8=CC(=C7O)OC9=C(C=C(C[C@@H]1C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)O)C(=O)N[C@H]8C(=O)N[C@H](C1=CC(=C(C=C1)O)C4=C3O)C(=O)N5)C=C9)Cl)Cl)O)C(=O)NC)O
InChI
InChI=1S/C77H75Cl2N11O18/c1-3-4-5-36-6-8-37(9-7-36)33-82-34-60(95)90-20-18-89(19-21-90)35-48-54(94)32-47-61(69(48)97)46-26-40(12-14-52(46)92)63-74(102)88-67(77(105)87-66(47)73(101)81-2)68(96)41-13-17-56(50(79)27-41)108-59-30-43-29-58(70(59)98)107-55-16-10-38(22-49(55)78)23-51-71(99)84-64(75(103)86-65(43)76(104)85-63)42-24-44(91)31-45(25-42)106-57-28-39(11-15-53(57)93)62(80)72(100)83-51/h6-17,22,24-32,51,62-68,82,91-94,96-98H,3-5,18-21,23,33-35,80H2,1-2H3,(H,81,101)(H,83,100)(H,84,99)(H,85,104)(H,86,103)(H,87,105)(H,88,102)/t51-,62-,63-,64+,65-,66+,67+,68-/m1/s1
InChIKey
YQGFSKNLCPOTAR-CNVUVMEFSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-48-[[4-[2-[(4-butylphenyl)methylamino]acetyl]piperazin-1-yl]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-N-methyl-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1511.4669 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1512.4742 296.5
[M+Na]+ 1534.4561 310.4
[M-H]- 1510.4596 295.1
[M+NH4]+ 1529.5007 299.9
[M+K]+ 1550.4301 292.0
[M+H-H2O]+ 1494.4642 288.0
[M+HCOO]- 1556.4651 300.2
[M+CH3COO]- 1570.4808 301.1
[M+Na-2H]- 1532.4416 301.8
[M]+ 1511.4664 311.2
[M]- 1511.4674 311.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.