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

110
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

patents stripe