CID 485855

Formyl-isopropyl-(methoxymethyl)-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C21H30O4
SMILES
CC1CCC2C1C[C@]3(C4C[C@]2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC
InChI
InChI=1S/C21H30O4/c1-12(2)17-7-14-8-19(10-22)16-6-5-13(3)15(16)9-20(14,11-25-4)21(17,19)18(23)24/h7,10,12-16H,5-6,8-9,11H2,1-4H3,(H,23,24)/t13?,14?,15?,16?,19-,20+,21?/m0/s1
InChIKey
YUSMJRZOKQBUQV-FZXDZONQSA-N
Compound name
(2R,9S)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.21442 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 186.5
[M+Na]+ 369.20364 193.4
[M-H]- 345.20714 189.8
[M+NH4]+ 364.24824 213.5
[M+K]+ 385.17758 188.4
[M+H-H2O]+ 329.21168 184.4
[M+HCOO]- 391.21262 198.9
[M+CH3COO]- 405.22827 213.9
[M+Na-2H]- 367.18909 184.4
[M]+ 346.21387 188.9
[M]- 346.21497 188.9
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.