CID 176514157

3-[(1s,4ar,4bs,6ar,9s,10r)-2-isopropenyl-1,4a,4b,6a,9,10-hexamethyl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid

Structural Information

Molecular Formula
C30H48O2
SMILES
C[C@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC([C@]4(C)CCC(=O)O)C(=C)C)C)C2[C@@H]1C)C)C
InChI
InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22?,24?,26?,27+,28-,29+,30+/m0/s1
InChIKey
RPPYCVULPFKBOG-MEUKMLJXSA-N
Compound name
3-[(1S,4aR,4bS,6aR,9S,10R)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.36542 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 209.5
[M+Na]+ 463.35464 212.9
[M-H]- 439.35814 210.9
[M+NH4]+ 458.39924 229.0
[M+K]+ 479.32858 206.9
[M+H-H2O]+ 423.36268 202.2
[M+HCOO]- 485.36362 210.8
[M+CH3COO]- 499.37927 237.3
[M+Na-2H]- 461.34009 205.7
[M]+ 440.36487 203.2
[M]- 440.36597 203.2
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

No patent data available for this compound.