CID 387657

Nsc681677

Structural Information

Molecular Formula
C49H64Cl2O8
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)CCC=C(C5=CC(=C(C(=C5)Cl)OC(=O)C)C(=O)O)C6=CC(=C(C(=C6)Cl)OC(=O)C)C(=O)O)C)C
InChI
InChI=1S/C49H64Cl2O8/c1-27(2)10-8-11-28(3)39-16-17-40-36-15-14-34-22-31(18-20-48(34,6)41(36)19-21-49(39,40)7)12-9-13-35(32-23-37(46(54)55)44(42(50)25-32)58-29(4)52)33-24-38(47(56)57)45(43(51)26-33)59-30(5)53/h13,23-28,31,34,36,39-41H,8-12,14-22H2,1-7H3,(H,54,55)(H,56,57)/t28-,31+,34+,36+,39-,40+,41+,48+,49-/m1/s1
InChIKey
WFENJODFWFFTQM-NMRXMAJYSA-N
Compound name
2-acetyloxy-5-[1-(4-acetyloxy-3-carboxy-5-chlorophenyl)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.3978 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.40508 288.3
[M+Na]+ 873.38702 284.8
[M-H]- 849.39052 292.0
[M+NH4]+ 868.43162 288.5
[M+K]+ 889.36096 281.5
[M+H-H2O]+ 833.39506 283.0
[M+HCOO]- 895.39600 273.7
[M+CH3COO]- 909.41165 304.1
[M+Na-2H]- 871.37247 271.4
[M]+ 850.39725 291.6
[M]- 850.39835 291.6
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.