CID 177275

174158-04-4

Structural Information

Molecular Formula
C30H46O7
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4([C@@H]([C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)O)C(=O)O)C)C)C
InChI
InChI=1S/C30H46O7/c1-15(2)16-7-9-19-26(16,3)13-14-27(4)17-8-10-20-29(6,24(34)35)22(32)21(31)23(33)30(20,25(36)37)18(17)11-12-28(19,27)5/h8,15-16,18-23,31-33H,7,9-14H2,1-6H3,(H,34,35)(H,36,37)/t16-,18+,19-,20+,21+,22+,23-,26-,27-,28+,29+,30+/m1/s1
InChIKey
XQTYVRJXBNIGML-WCANRZOWSA-N
Compound name
(3R,3aR,5aS,7aS,8S,9R,10S,11S,11aS,11bS,13aS,13bR)-9,10,11-trihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.32434 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.331616 223.8
[M+Na]+ 541.313558 227.7
[M-H]- 517.317064 221.1
[M+NH4]+ 536.358163 241.7
[M+K]+ 557.287498 223.2
[M+H-H2O]+ 501.321600 220.9
[M+HCOO]- 563.322541 217.3
[M+CH3COO]- 577.338191 242.5
[M+Na-2H]- 539.299006 220.2
[M]+ 518.32379142 218.3
[M]- 518.32488858 218.3
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.