CID 102004056

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

Structural Information

Molecular Formula
C27H44O7
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](C[C@@H](C(C)(C)O)O)O
InChI
InChI=1S/C27H44O7/c1-14(19(28)12-23(32)24(2,3)33)15-7-9-27(34)17-10-20(29)18-11-21(30)22(31)13-25(18,4)16(17)6-8-26(15,27)5/h10,14-16,18-19,21-23,28,30-34H,6-9,11-13H2,1-5H3/t14-,15+,16-,18-,19+,21+,22-,23-,25+,26+,27+/m0/s1
InChIKey
ITNNTRGXSFEUIE-AQWZIJQYSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]-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

5
Patents

480.30872 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.31600 217.5
[M+Na]+ 503.29794 218.6
[M-H]- 479.30144 212.8
[M+NH4]+ 498.34254 231.6
[M+K]+ 519.27188 215.3
[M+H-H2O]+ 463.30598 216.2
[M+HCOO]- 525.30692 212.5
[M+CH3COO]- 539.32257 231.8
[M+Na-2H]- 501.28339 214.1
[M]+ 480.30817 211.4
[M]- 480.30927 211.4
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