CID 12943211

(22e, 24x)-ergosta-4,6,8,22-tetraen-3-one

Structural Information

Molecular Formula
C28H40O
SMILES
CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3=C2C=CC4=CC(=O)CCC34C)C
InChI
InChI=1S/C28H40O/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/h7-10,17-20,24-25H,11-16H2,1-6H3/b8-7+
InChIKey
PVOXMLZUXQNIHC-BQYQJAHWSA-N
Compound name
17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

392.30792 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.31520 204.1
[M+Na]+ 415.29714 207.4
[M-H]- 391.30064 207.7
[M+NH4]+ 410.34174 224.0
[M+K]+ 431.27108 200.5
[M+H-H2O]+ 375.30518 197.0
[M+HCOO]- 437.30612 211.9
[M+CH3COO]- 451.32177 228.6
[M+Na-2H]- 413.28259 198.8
[M]+ 392.30737 199.8
[M]- 392.30847 199.8
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