CID 4205159

Butyrospermone

Structural Information

Molecular Formula
C30H48O
SMILES
CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25H,9,11,13-19H2,1-8H3
InChIKey
QQWIMVRGPKFDGM-UHFFFAOYSA-N
Compound name
4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

424.3705 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.37778 208.8
[M+Na]+ 447.35972 213.0
[M-H]- 423.36322 212.0
[M+NH4]+ 442.40432 231.6
[M+K]+ 463.33366 205.8
[M+H-H2O]+ 407.36776 202.2
[M+HCOO]- 469.36870 213.9
[M+CH3COO]- 483.38435 234.9
[M+Na-2H]- 445.34517 203.9
[M]+ 424.36995 204.3
[M]- 424.37105 204.3
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