PubChemLite - Chembl2062153 (C28H41NO)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]1/C=C/[C@@H]2C[C@H]2[C@@H]3C[C@H]3[C@@H]4C[C@H]4[C@@H]5C[C@H]5[C@@H]6C[C@H]6/C=C/C(=O)NCC(C)C

InChI

InChI=1S/C28H41NO/c1-15(2)14-29-28(30)7-6-19-10-21(19)23-12-25(23)27-13-26(27)24-11-22(24)20-9-18(20)5-4-17-8-16(17)3/h4-7,15-27H,8-14H2,1-3H3,(H,29,30)/b5-4+,7-6+/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+/m1/s1

InChIKey

SZYJBOHZBFNTMP-YPHXIUFTSA-N

Compound name

(E)-3-[(1S,2R)-2-[(1R,2R)-2-[(1R,2R)-2-[(1R,2R)-2-[(1R,2S)-2-[(E)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]cyclopropyl]-N-(2-methylpropyl)prop-2-enamide

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]+	408.32610	173.6
[M+Na]+	430.30804	166.4
[M-H]-	406.31154	174.9
[M+NH4]+	425.35264	166.2
[M+K]+	446.28198	170.0
[M+H-H2O]+	390.31608	173.1
[M+HCOO]-	452.31702	173.3
[M+CH3COO]-	466.33267	250.9
[M+Na-2H]-	428.29349	165.0
[M]+	407.31827	173.1
[M]-	407.31937	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.32610

173.6

[M+Na]+

430.30804

166.4

[M-H]-

406.31154

174.9

[M+NH4]+

425.35264

166.2

[M+K]+

446.28198

170.0

[M+H-H2O]+

390.31608

173.1

[M+HCOO]-

452.31702

173.3

[M+CH3COO]-

466.33267

250.9

[M+Na-2H]-

428.29349

165.0

[M]+

407.31827

173.1

[M]-

407.31937

173.1

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

Chembl2062153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe