CID 492480

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

Structural Information

Molecular Formula
C24H35NO5
SMILES
CCOCCON=C[C@]12C[C@@H]3[C@@H](CC[C@H]3[C@@]4([C@]1(C(=C[C@H]2C4)C(C)C)C(=O)O)C=O)C
InChI
InChI=1S/C24H35NO5/c1-5-29-8-9-30-25-13-22-12-18-16(4)6-7-19(18)23(14-26)11-17(22)10-20(15(2)3)24(22,23)21(27)28/h10,13-19H,5-9,11-12H2,1-4H3,(H,27,28)/t16-,17+,18-,19-,22+,23+,24-/m1/s1
InChIKey
VVIATLJGKYCUCO-BCYIJMDYSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-(2-ethoxyethoxyiminomethyl)-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

417.25153 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.25881 201.1
[M+Na]+ 440.24075 206.1
[M-H]- 416.24425 204.8
[M+NH4]+ 435.28535 225.2
[M+K]+ 456.21469 201.7
[M+H-H2O]+ 400.24879 198.2
[M+HCOO]- 462.24973 215.2
[M+CH3COO]- 476.26538 230.4
[M+Na-2H]- 438.22620 199.5
[M]+ 417.25098 206.2
[M]- 417.25208 206.2
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.