CID 485856

Ethoxymethyl-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C22H32O4
SMILES
CCOC[C@@]12CC3C(CCC3[C@@]4(C1(C(=CC2C4)C(C)C)C(=O)O)C=O)C
InChI
InChI=1S/C22H32O4/c1-5-26-12-21-10-16-14(4)6-7-17(16)20(11-23)9-15(21)8-18(13(2)3)22(20,21)19(24)25/h8,11,13-17H,5-7,9-10,12H2,1-4H3,(H,24,25)/t14?,15?,16?,17?,20-,21+,22?/m0/s1
InChIKey
KCSZDXMQMIYMQZ-LKMSHVHCSA-N
Compound name
(2R,9S)-2-(ethoxymethyl)-9-formyl-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

360.23007 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 190.9
[M+Na]+ 383.21929 197.4
[M-H]- 359.22279 194.0
[M+NH4]+ 378.26389 217.3
[M+K]+ 399.19323 192.1
[M+H-H2O]+ 343.22733 188.7
[M+HCOO]- 405.22827 203.0
[M+CH3COO]- 419.24392 216.8
[M+Na-2H]- 381.20474 188.2
[M]+ 360.22952 193.6
[M]- 360.23062 193.6
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.