CID 467406

Schembl3790771

Structural Information

Molecular Formula
C35H58O4
SMILES
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C(C)(C)C)C)C(=O)O
InChI
InChI=1S/C35H58O4/c1-21(2)22-13-18-35(28(36)37)20-19-33(9)23(27(22)35)11-12-25-32(8)16-15-26(39-29(38)30(3,4)5)31(6,7)24(32)14-17-34(25,33)10/h21-27H,11-20H2,1-10H3,(H,36,37)/t22-,23+,24-,25+,26-,27+,32-,33+,34+,35-/m0/s1
InChIKey
FAGJRLXINQDLLW-PAZMKTTKSA-N
Compound name
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(2,2-dimethylpropanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

542.43353 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.44081 233.9
[M+Na]+ 565.42275 235.5
[M-H]- 541.42625 234.5
[M+NH4]+ 560.46735 253.3
[M+K]+ 581.39669 230.7
[M+H-H2O]+ 525.43079 228.4
[M+HCOO]- 587.43173 228.5
[M+CH3COO]- 601.44738 253.6
[M+Na-2H]- 563.40820 229.0
[M]+ 542.43298 228.4
[M]- 542.43408 228.4
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