CID 52931382

Baikalosterol

Structural Information

Molecular Formula
C28H44O
SMILES
CCC(C=C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C28H44O/c1-6-20(7-2)9-8-19(3)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,4)26(23)15-17-28(24,25)5/h6,8-10,19-20,22-26,29H,1,7,11-18H2,2-5H3/b9-8+/t19-,20?,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKey
SUKGHHZYOKXZRR-LZVHCVFPSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E)-5-ethylhepta-3,6-dien-2-yl]-10,13-dimethyl-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

1
Patents

396.3392 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.34648 207.2
[M+Na]+ 419.32842 208.4
[M-H]- 395.33192 208.4
[M+NH4]+ 414.37302 226.1
[M+K]+ 435.30236 200.5
[M+H-H2O]+ 379.33646 200.4
[M+HCOO]- 441.33740 211.5
[M+CH3COO]- 455.35305 226.2
[M+Na-2H]- 417.31387 200.6
[M]+ 396.33865 198.8
[M]- 396.33975 198.8
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.