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]+ 499.378176 220.8
[M+Na]+ 521.360118 223.6
[M-H]- 497.363624 223.9
[M+NH4]+ 516.404723 236.0
[M+K]+ 537.334058 220.8
[M+H-H2O]+ 481.368160 217.7
[M+HCOO]- 543.369101 219.4
[M+CH3COO]- 557.384751 244.0
[M+Na-2H]- 519.345566 215.7
[M]+ 498.37035142 221.4
[M]- 498.37144858 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.