CID 604951

3-epimoretenol

Structural Information

Molecular Formula
C30H50O
SMILES
CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C
InChI
InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h20-25,31H,1,9-18H2,2-8H3
InChIKey
LFPVZIIPFONRSW-UHFFFAOYSA-N
Compound name
5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

426.38617 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.39345 209.7
[M+Na]+ 449.37539 214.0
[M-H]- 425.37889 211.8
[M+NH4]+ 444.41999 234.1
[M+K]+ 465.34933 205.7
[M+H-H2O]+ 409.38343 201.4
[M+HCOO]- 471.38437 209.1
[M+CH3COO]- 485.40002 215.0
[M+Na-2H]- 447.36084 205.0
[M]+ 426.38562 200.1
[M]- 426.38672 200.1
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