CID 10672848

(22r,23r)-2alpha,3alpha,5alpha,22,23-pentahydroxystigmastan-6-one

Structural Information

Molecular Formula
C29H50O6
SMILES
CC[C@H]([C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(C[C@H]([C@H](C4)O)O)C)O)C)O)O)C(C)C
InChI
InChI=1S/C29H50O6/c1-7-17(15(2)3)26(34)25(33)16(4)19-8-9-20-18-12-24(32)29(35)14-23(31)22(30)13-28(29,6)21(18)10-11-27(19,20)5/h15-23,25-26,30-31,33-35H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,25+,26+,27+,28+,29-/m0/s1
InChIKey
DOTQRQYPYYYGJF-LXLDASJXSA-N
Compound name
(2R,3S,5R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-2,3,5-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

494.36075 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.36803 223.2
[M+Na]+ 517.34997 222.4
[M-H]- 493.35347 218.8
[M+NH4]+ 512.39457 237.3
[M+K]+ 533.32391 219.0
[M+H-H2O]+ 477.35801 221.4
[M+HCOO]- 539.35895 217.0
[M+CH3COO]- 553.37460 238.8
[M+Na-2H]- 515.33542 213.9
[M]+ 494.36020 215.5
[M]- 494.36130 215.5
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