CID 6479296

Chembl241176

Structural Information

Molecular Formula
C29H49BrO4
SMILES
CC[C@H]([C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)Br)C)O)C)O)O)C(C)C
InChI
InChI=1S/C29H49BrO4/c1-7-19(16(2)3)26(33)25(32)17(4)21-8-9-22-20-14-24(31)29(34)15-18(30)10-13-28(29,6)23(20)11-12-27(21,22)5/h16-23,25-26,32-34H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,25+,26+,27+,28+,29-/m0/s1
InChIKey
YULZMZJSERMVLA-VGEPHDSWSA-N
Compound name
(3S,5R,8S,9S,10R,13S,14S,17R)-3-bromo-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

9
Patents

540.28143 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.28871 232.9
[M+Na]+ 563.27065 234.7
[M-H]- 539.27415 233.3
[M+NH4]+ 558.31525 249.6
[M+K]+ 579.24459 223.2
[M+H-H2O]+ 523.27869 235.3
[M+HCOO]- 585.27963 228.1
[M+CH3COO]- 599.29528 242.5
[M+Na-2H]- 561.25610 224.2
[M]+ 540.28088 243.4
[M]- 540.28198 243.4
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

patents stripe