CID 101851581

(2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-17-[(4r,5r)-5-(4-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C30H48O7
SMILES
CC(CC[C@@H]1[C@@](OC(O1)(C)C)(C)[C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)CO
InChI
InChI=1S/C30H48O7/c1-17(16-31)7-8-25-29(6,37-26(2,3)36-25)24-10-12-30(35)19-13-21(32)20-14-22(33)23(34)15-27(20,4)18(19)9-11-28(24,30)5/h13,17-18,20,22-25,31,33-35H,7-12,14-16H2,1-6H3/t17?,18-,20-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1
InChIKey
SFPZTLYGGVFTEJ-HMDHKIHQSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-(4-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.34 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.34728 221.5
[M+Na]+ 543.32922 226.5
[M-H]- 519.33272 224.7
[M+NH4]+ 538.37382 238.8
[M+K]+ 559.30316 223.3
[M+H-H2O]+ 503.33726 219.3
[M+HCOO]- 565.33820 219.7
[M+CH3COO]- 579.35385 241.5
[M+Na-2H]- 541.31467 218.8
[M]+ 520.33945 220.4
[M]- 520.34055 220.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.