CID 131752934

3beta-12,21-baccharadien-3-ol

Structural Information

Molecular Formula
C30H50O
SMILES
CC(=CCCC1(CCC2(C(=CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C1)C)C)C
InChI
InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-29(7)22(20-27)11-12-24-28(6)16-14-25(31)26(3,4)23(28)13-17-30(24,29)8/h10-11,23-25,31H,9,12-20H2,1-8H3
InChIKey
PLCSXUZKJJNYDO-UHFFFAOYSA-N
Compound name
1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

426.38617 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.39345 207.3
[M+Na]+ 449.37539 211.4
[M-H]- 425.37889 209.0
[M+NH4]+ 444.41999 229.3
[M+K]+ 465.34933 204.8
[M+H-H2O]+ 409.38343 199.1
[M+HCOO]- 471.38437 209.5
[M+CH3COO]- 485.40002 232.9
[M+Na-2H]- 447.36084 205.7
[M]+ 426.38562 201.0
[M]- 426.38672 201.0
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