CID 550570

Ns00056893

Structural Information

Molecular Formula
C28H46O
SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C
InChI
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,17-20,22-26,29H,9-16H2,1-6H3
InChIKey
JYNLSCLNQXLETI-UHFFFAOYSA-N
Compound name
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.35486 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.362136 208.2
[M+Na]+ 421.344078 208.8
[M-H]- 397.347584 209.4
[M+NH4]+ 416.388683 227.1
[M+K]+ 437.318018 202.1
[M+H-H2O]+ 381.352120 201.8
[M+HCOO]- 443.353061 211.2
[M+CH3COO]- 457.368711 227.8
[M+Na-2H]- 419.329526 200.6
[M]+ 398.35431142 199.9
[M]- 398.35540858 199.9
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

No patent data available for this compound.