PubChemLite - 102131-55-5 (C23H33N3O4)

Structural Information

Molecular Formula

SMILES

CC1(C=C(C(N1)(C)C)C(=O)NCCNC(=O)COC2=C(C=C(C=C2)CC=C)OC)C

InChI

InChI=1S/C23H33N3O4/c1-7-8-16-9-10-18(19(13-16)29-6)30-15-20(27)24-11-12-25-21(28)17-14-22(2,3)26-23(17,4)5/h7,9-10,13-14,26H,1,8,11-12,15H2,2-6H3,(H,24,27)(H,25,28)

InChIKey

YHBOALHBJYIDFL-UHFFFAOYSA-N

Compound name

N-[2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide

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]+	416.25438	198.8
[M+Na]+	438.23632	203.6
[M-H]-	414.23982	202.6
[M+NH4]+	433.28092	212.6
[M+K]+	454.21026	199.8
[M+H-H2O]+	398.24436	191.9
[M+HCOO]-	460.24530	218.1
[M+CH3COO]-	474.26095	229.7
[M+Na-2H]-	436.22177	197.8
[M]+	415.24655	202.3
[M]-	415.24765	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.25438

198.8

[M+Na]+

438.23632

203.6

[M-H]-

414.23982

202.6

[M+NH4]+

433.28092

212.6

[M+K]+

454.21026

199.8

[M+H-H2O]+

398.24436

191.9

[M+HCOO]-

460.24530

218.1

[M+CH3COO]-

474.26095

229.7

[M+Na-2H]-

436.22177

197.8

[M]+

415.24655

202.3

[M]-

415.24765

202.3

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

102131-55-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe