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]+ 413.37778 203.7
[M+Na]+ 435.35972 207.3
[M-H]- 411.36322 208.9
[M+NH4]+ 430.40432 217.5
[M+K]+ 451.33366 201.3
[M+H-H2O]+ 395.36776 198.0
[M+HCOO]- 457.36870 206.8
[M+CH3COO]- 471.38435 209.5
[M+Na-2H]- 433.34517 196.6
[M]+ 412.36995 199.8
[M]- 412.37105 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.