CID 16133955

562105-44-6

Structural Information

Molecular Formula
C79H77Cl2N9O17
SMILES
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=CC(=C(C(=C9C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)O)CNC2C3CC4CC(C3)CC2C4)O)C(=O)NC2C3CC4CC(C3)CC2C4)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C79H77Cl2N9O17/c80-50-19-31-1-7-56(50)106-59-26-44-27-60(72(59)97)107-57-8-4-38(24-51(57)81)70(95)69-79(104)89-68(78(103)85-64-41-15-34-10-35(17-41)18-42(64)16-34)48-29-55(94)49(30-83-63-39-11-32-9-33(13-39)14-40(63)12-32)71(96)61(48)47-23-37(3-5-53(47)92)65(75(100)90-69)87-77(102)67(44)88-76(101)66-43-21-45(91)28-46(22-43)105-58-25-36(2-6-54(58)93)62(82)74(99)84-52(20-31)73(98)86-66/h1-8,19,21-29,32-35,39-42,52,62-70,83,91-97H,9-18,20,30,82H2,(H,84,99)(H,85,103)(H,86,98)(H,87,102)(H,88,101)(H,89,104)(H,90,100)/t32?,33?,34?,35?,39?,40?,41?,42?,52-,62-,63?,64?,65-,66+,67-,68+,69+,70-/m1/s1
InChIKey
RLNDZHMOUPZKJG-KGBLXSCGSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-N-(2-adamantyl)-48-[(2-adamantylamino)methyl]-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-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

1
References

0
Patents

1493.4814 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1494.4887 321.4
[M+Na]+ 1516.4706 333.7
[M-H]- 1492.4741 323.6
[M+NH4]+ 1511.5152 325.6
[M+K]+ 1532.4446 324.4
[M+H-H2O]+ 1476.4787 322.3
[M+HCOO]- 1538.4796 325.4
[M+CH3COO]- 1552.4953 325.4
[M+Na-2H]- 1514.4561 324.4
[M]+ 1493.4809 330.1
[M]- 1493.4819 330.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.