CID 612782

4,4,6a,6b,8a,11,11,14b-octamethyl-1,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydro-2h-picen-3-one

Structural Information

Molecular Formula
C30H48O
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
InChI
InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3
InChIKey
LIIFBMGUDSHTOU-UHFFFAOYSA-N
Compound name
4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

424.3705 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.37778 203.3
[M+Na]+ 447.35972 209.5
[M-H]- 423.36322 207.1
[M+NH4]+ 442.40432 228.3
[M+K]+ 463.33366 202.6
[M+H-H2O]+ 407.36776 191.3
[M+HCOO]- 469.36870 204.5
[M+CH3COO]- 483.38435 209.6
[M+Na-2H]- 445.34517 203.5
[M]+ 424.36995 195.9
[M]- 424.37105 195.9
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

patents stripe