CID 492490

Formyl-isopropyl-methyl-[(e)-o-tolylmethoxyiminomethyl][?]carboxylic acid

Structural Information

Molecular Formula
C28H35NO4
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C=NOCC5=CC=CC=C5C
InChI
InChI=1S/C28H35NO4/c1-17(2)24-11-21-12-27(16-30)23-10-9-19(4)22(23)13-26(21,28(24,27)25(31)32)15-29-33-14-20-8-6-5-7-18(20)3/h5-8,11,15-17,19,21-23H,9-10,12-14H2,1-4H3,(H,31,32)/t19-,21+,22-,23-,26+,27+,28-/m1/s1
InChIKey
IRCWZGVXWBZGSV-FNKFOAECSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(2-methylphenyl)methoxyiminomethyl]-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

449.25662 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.26390 210.0
[M+Na]+ 472.24584 215.6
[M-H]- 448.24934 217.5
[M+NH4]+ 467.29044 232.8
[M+K]+ 488.21978 209.7
[M+H-H2O]+ 432.25388 205.2
[M+HCOO]- 494.25482 224.2
[M+CH3COO]- 508.27047 237.0
[M+Na-2H]- 470.23129 206.6
[M]+ 449.25607 213.0
[M]- 449.25717 213.0
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.