CID 71590694

Acetoxy-[(1r)-1,5-dimethylhex-4-enyl]-trimethyl-[?]carboxylic acid

Structural Information

Molecular Formula
C32H50O4
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34C2CC[C@@H]5C3(C4)CC[C@@H]([C@@]5(C)C(=O)O)OC(=O)C)C)C
InChI
InChI=1S/C32H50O4/c1-20(2)9-8-10-21(3)23-13-15-29(6)24-11-12-25-30(7,27(34)35)26(36-22(4)33)14-16-31(25)19-32(24,31)18-17-28(23,29)5/h9,21,23-26H,8,10-19H2,1-7H3,(H,34,35)/t21-,23-,24?,25+,26+,28-,29+,30+,31?,32?/m1/s1
InChIKey
LALJNSPMSICJKG-SXHWFNOSSA-N
Compound name
(6S,7S,8R,12S,15R,16R)-6-acetyloxy-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.3709 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.37818 220.8
[M+Na]+ 521.36012 223.6
[M-H]- 497.36362 223.9
[M+NH4]+ 516.40472 236.0
[M+K]+ 537.33406 220.8
[M+H-H2O]+ 481.36816 217.7
[M+HCOO]- 543.36910 219.4
[M+CH3COO]- 557.38475 244.0
[M+Na-2H]- 519.34557 215.7
[M]+ 498.37035 221.4
[M]- 498.37145 221.4
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

No patent data available for this compound.