PubChemLite - Formyl-[(e)-isobutoxyiminomethyl]-isopropyl-methyl-[?]carboxylic acid (C24H35NO4)

Structural Information

Molecular Formula

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=NOCC(C)C

InChI

InChI=1S/C24H35NO4/c1-14(2)11-29-25-12-22-10-18-16(5)6-7-19(18)23(13-26)9-17(22)8-20(15(3)4)24(22,23)21(27)28/h8,12-19H,6-7,9-11H2,1-5H3,(H,27,28)/t16-,17+,18-,19-,22+,23+,24-/m1/s1

InChIKey

DRKUMTFRWBXCNM-BCYIJMDYSA-N

Compound name

(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-(2-methylpropoxyiminomethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	402.26390	199.6
[M+Na]+	424.24584	204.5
[M-H]-	400.24934	203.4
[M+NH4]+	419.29044	224.4
[M+K]+	440.21978	200.0
[M+H-H2O]+	384.25388	197.0
[M+HCOO]-	446.25482	212.5
[M+CH3COO]-	460.27047	229.2
[M+Na-2H]-	422.23129	196.3
[M]+	401.25607	202.6
[M]-	401.25717	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.26390

199.6

[M+Na]+

424.24584

204.5

[M-H]-

400.24934

203.4

[M+NH4]+

419.29044

224.4

[M+K]+

440.21978

200.0

[M+H-H2O]+

384.25388

197.0

[M+HCOO]-

446.25482

212.5

[M+CH3COO]-

460.27047

229.2

[M+Na-2H]-

422.23129

196.3

[M]+

401.25607

202.6

[M]-

401.25717

202.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe