CID 101280200

16-hydroxygratiogenin

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@]1(CC[C@H](O1)C(C)(C)O)[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C)O
InChI
InChI=1S/C30H48O5/c1-25(2)17-9-11-20-27(5)15-19(31)24(29(7)14-13-23(35-29)26(3,4)34)28(27,6)16-22(33)30(20,8)18(17)10-12-21(25)32/h9,18-21,23-24,31-32,34H,10-16H2,1-8H3/t18-,19-,20+,21+,23+,24+,27+,28-,29+,30+/m1/s1
InChIKey
LLGCYQRLKAFMOX-GRBHVWTASA-N
Compound name
(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.3502 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.357476 215.8
[M+Na]+ 511.339418 222.2
[M-H]- 487.342924 219.9
[M+NH4]+ 506.384023 236.7
[M+K]+ 527.313358 217.2
[M+H-H2O]+ 471.347460 213.3
[M+HCOO]- 533.348401 215.7
[M+CH3COO]- 547.364051 237.9
[M+Na-2H]- 509.324866 214.6
[M]+ 488.34965142 212.9
[M]- 488.35074858 212.9
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.