PubChemLite - [(e)-but-2-ynoxyiminomethyl]-formyl-isopropyl-methyl-[?]carboxylic acid (C24H31NO4)

Structural Information

Molecular Formula

SMILES

CC#CCON=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/C24H31NO4/c1-5-6-9-29-25-13-22-12-18-16(4)7-8-19(18)23(14-26)11-17(22)10-20(15(2)3)24(22,23)21(27)28/h10,13-19H,7-9,11-12H2,1-4H3,(H,27,28)/t16-,17+,18-,19-,22+,23+,24-/m1/s1

InChIKey

ZPXNTUOKEKRUGP-BCYIJMDYSA-N

Compound name

(1R,2S,4R,5R,8R,9S,11R)-2-(but-2-ynoxyiminomethyl)-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

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]+	398.23258	201.2
[M+Na]+	420.21452	211.8
[M-H]-	396.21802	204.1
[M+NH4]+	415.25912	223.9
[M+K]+	436.18846	198.9
[M+H-H2O]+	380.22256	192.4
[M+HCOO]-	442.22350	210.9
[M+CH3COO]-	456.23915	229.5
[M+Na-2H]-	418.19997	198.3
[M]+	397.22475	198.9
[M]-	397.22585	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.23258

201.2

[M+Na]+

420.21452

211.8

[M-H]-

396.21802

204.1

[M+NH4]+

415.25912

223.9

[M+K]+

436.18846

198.9

[M+H-H2O]+

380.22256

192.4

[M+HCOO]-

442.22350

210.9

[M+CH3COO]-

456.23915

229.5

[M+Na-2H]-

418.19997

198.3

[M]+

397.22475

198.9

[M]-

397.22585

198.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe