CID 3034918

10157-97-8

Structural Information

Molecular Formula
C31H52O6
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)O)O)C
InChI
InChI=1S/C31H52O6/c1-19(2)7-6-8-20(3)23-9-10-24-22-17-26(32)31(36)18-21(37-28(35)12-11-27(33)34)13-16-30(31,5)25(22)14-15-29(23,24)4/h19-26,32,36H,6-18H2,1-5H3,(H,33,34)/t20-,21+,22+,23-,24+,25+,26-,29-,30-,31+/m1/s1
InChIKey
KTBIQBOAWCFCKL-WOJMBDDJSA-N
Compound name
4-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.3764 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.38368 231.4
[M+Na]+ 543.36562 230.1
[M-H]- 519.36912 228.9
[M+NH4]+ 538.41022 245.4
[M+K]+ 559.33956 226.1
[M+H-H2O]+ 503.37366 227.4
[M+HCOO]- 565.37460 228.6
[M+CH3COO]- 579.39025 244.5
[M+Na-2H]- 541.35107 223.1
[M]+ 520.37585 226.8
[M]- 520.37695 226.8
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.