CID 25228976

Chabrosterol

Structural Information

Molecular Formula
C27H42O2
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)CC4=C3CC[C@@H](C4)O)C
InChI
InChI=1S/C27H42O2/c1-16(2)17(3)6-7-18(4)23-10-11-24-26-22(12-13-27(23,24)5)21-9-8-20(28)14-19(21)15-25(26)29/h16,18,20,22-24,26,28H,3,6-15H2,1-2,4-5H3/t18-,20+,22-,23-,24+,26-,27-/m1/s1
InChIKey
HCAOCWWIFOSXAJ-VNESDUEWSA-N
Compound name
(3S,8S,9S,13R,14S,17R)-3-hydroxy-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.31848 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32576 204.9
[M+Na]+ 421.30770 205.7
[M-H]- 397.31120 206.4
[M+NH4]+ 416.35230 221.8
[M+K]+ 437.28164 199.4
[M+H-H2O]+ 381.31574 198.9
[M+HCOO]- 443.31668 208.7
[M+CH3COO]- 457.33233 228.7
[M+Na-2H]- 419.29315 196.6
[M]+ 398.31793 197.3
[M]- 398.31903 197.3
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.