CID 13847192

23,24-dihydro-calysterol

Structural Information

Molecular Formula
C29H48O
SMILES
C[C@@H]1[C@@H]([C@H]1C(C)C)C[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
InChI
InChI=1S/C29H48O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h7,17-19,21-27,30H,8-16H2,1-6H3/t18-,19-,21+,22+,23+,24-,25+,26+,27+,28+,29-/m1/s1
InChIKey
GOZWAAJAKSAXBZ-OHGWOLJBSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-1-[(1S,2R,3S)-2-methyl-3-propan-2-ylcyclopropyl]propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.3705 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.377776 203.7
[M+Na]+ 435.359718 207.3
[M-H]- 411.363224 208.9
[M+NH4]+ 430.404323 217.5
[M+K]+ 451.333658 201.3
[M+H-H2O]+ 395.367760 198.0
[M+HCOO]- 457.368701 206.8
[M+CH3COO]- 471.384351 209.5
[M+Na-2H]- 433.345166 196.6
[M]+ 412.36995142 199.8
[M]- 412.37104858 199.8
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.