CID 492489

[(e)-(2-chlorophenyl)methoxyiminomethyl]-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C27H32ClNO4
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=C5Cl
InChI
InChI=1S/C27H32ClNO4/c1-16(2)22-10-19-11-26(15-30)21-9-8-17(3)20(21)12-25(19,27(22,26)24(31)32)14-29-33-13-18-6-4-5-7-23(18)28/h4-7,10,14-17,19-21H,8-9,11-13H2,1-3H3,(H,31,32)/t17-,19+,20-,21-,25+,26+,27-/m1/s1
InChIKey
RMMRURYNLWIUFW-PKFJQWBNSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-[(2-chlorophenyl)methoxyiminomethyl]-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

469.202 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.20928 214.6
[M+Na]+ 492.19122 221.6
[M-H]- 468.19472 222.2
[M+NH4]+ 487.23582 237.5
[M+K]+ 508.16516 214.2
[M+H-H2O]+ 452.19926 210.4
[M+HCOO]- 514.20020 224.9
[M+CH3COO]- 528.21585 237.4
[M+Na-2H]- 490.17667 211.1
[M]+ 469.20145 219.6
[M]- 469.20255 219.6
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.