CID 102157616

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

Structural Information

Molecular Formula
C27H42O8
SMILES
C[C@]12CC=C3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChI
InChI=1S/C27H42O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h6,12,17-20,28-30,32-35H,7-11,13-14H2,1-5H3/t17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1
InChIKey
IPPARPMLJLUMNP-CVFUVVIBSA-N
Compound name
(2S,3R,5S,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,12,15,16,17-octahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.28796 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.29524 220.1
[M+Na]+ 517.27718 223.7
[M-H]- 493.28068 215.1
[M+NH4]+ 512.32178 235.3
[M+K]+ 533.25112 220.3
[M+H-H2O]+ 477.28522 219.8
[M+HCOO]- 539.28616 215.7
[M+CH3COO]- 553.30181 230.3
[M+Na-2H]- 515.26263 223.6
[M]+ 494.28741 217.2
[M]- 494.28851 217.2
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.