CID 16134018

Amino-dichloro-heptahydroxy-[4-[[4-[(e)-styryl]phenyl]methyl]piperazine-1-carbonyl][?]hexone

Structural Information

Molecular Formula
C77H65Cl2N9O17
SMILES
C1CN(CCN1CC2=CC=C(C=C2)/C=C/C3=CC=CC=C3)C(=O)[C@@H]4C5=C(C(=CC(=C5)O)O)C6=C(C=CC(=C6)[C@@H]7C(=O)N[C@@H]([C@@H](C8=CC(=C(C=C8)OC9=CC1=CC(=C9O)OC2=C(C=C(C[C@@H]3C(=O)N[C@@H](C5=CC(=CC(=C5)OC5=C(C=CC(=C5)[C@H](C(=O)N3)N)O)O)C(=O)N[C@H]1C(=O)N7)C=C2)Cl)Cl)O)C(=O)N4)O
InChI
InChI=1S/C77H65Cl2N9O17/c78-51-24-40-12-18-57(51)104-60-31-45-32-61(70(60)95)105-58-19-15-43(29-52(58)79)69(94)68-76(101)85-67(77(102)88-22-20-87(21-23-88)36-39-10-8-38(9-11-39)7-6-37-4-2-1-3-5-37)50-34-47(90)35-56(93)62(50)49-28-42(14-16-54(49)91)64(73(98)86-68)83-75(100)66(45)84-74(99)65-44-26-46(89)33-48(27-44)103-59-30-41(13-17-55(59)92)63(80)72(97)81-53(25-40)71(96)82-65/h1-19,24,26-35,53,63-69,89-95H,20-23,25,36,80H2,(H,81,97)(H,82,96)(H,83,100)(H,84,99)(H,85,101)(H,86,98)/b7-6+/t53-,63-,64-,65+,66-,67+,68+,69-/m1/s1
InChIKey
BBJGBYOGIHNDBZ-CPTXWVHLSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-52-[4-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperazine-1-carbonyl]-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(51),47,49,62,65-henicosaene-21,35,38,54,56,59-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1457.3876 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1458.3949 290.0
[M+Na]+ 1480.3768 304.2
[M-H]- 1456.3803 289.0
[M+NH4]+ 1475.4214 293.7
[M+K]+ 1496.3508 285.7
[M+H-H2O]+ 1440.3849 281.7
[M+HCOO]- 1502.3858 294.2
[M+CH3COO]- 1516.4015 295.2
[M+Na-2H]- 1478.3623 293.9
[M]+ 1457.3871 305.8
[M]- 1457.3881 305.8
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.