CID 11259251

1257391-38-0

Structural Information

Molecular Formula
C30H48O2
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C
InChI
InChI=1S/C30H48O2/c1-20(2)10-9-11-22(5)24-14-18-30(8)26-13-12-23(21(3)4)28(6,17-16-27(31)32)25(26)15-19-29(24,30)7/h10,13,22-25H,3,9,11-12,14-19H2,1-2,4-8H3,(H,31,32)/t22-,23+,24-,25-,28+,29-,30+/m1/s1
InChIKey
CZQAPUYFUFOAPL-VUVJTXKMSA-N
Compound name
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

440.36542 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 214.0
[M+Na]+ 463.35464 216.0
[M-H]- 439.35814 214.9
[M+NH4]+ 458.39924 232.5
[M+K]+ 479.32858 209.8
[M+H-H2O]+ 423.36268 209.8
[M+HCOO]- 485.36362 219.4
[M+CH3COO]- 499.37927 236.1
[M+Na-2H]- 461.34009 206.2
[M]+ 440.36487 211.0
[M]- 440.36597 211.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe