PubChemLite - Chembl296537 (C24H40N4O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)N1[C@H]2CCN([C@@H]2C3(C1=O)CCC3)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C24H40N4O5/c1-8-26(9-2)22(32)28-16-11-14-27(18(16)24(20(28)30)12-10-13-24)19(29)17(15(3)4)25-21(31)33-23(5,6)7/h15-18H,8-14H2,1-7H3,(H,25,31)/t16-,17-,18-/m0/s1

InChIKey

ZRSOYQBQWHFKPK-BZSNNMDCSA-N

Compound name

tert-butyl N-[(2S)-1-[(3aS,6aR)-4-(diethylcarbamoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

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]+	465.30715	222.0
[M+Na]+	487.28909	219.6
[M-H]-	463.29259	225.4
[M+NH4]+	482.33369	227.6
[M+K]+	503.26303	223.7
[M+H-H2O]+	447.29713	211.1
[M+HCOO]-	509.29807	231.0
[M+CH3COO]-	523.31372	244.2
[M+Na-2H]-	485.27454	213.8
[M]+	464.29932	231.4
[M]-	464.30042	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.30715

222.0

[M+Na]+

487.28909

219.6

[M-H]-

463.29259

225.4

[M+NH4]+

482.33369

227.6

[M+K]+

503.26303

223.7

[M+H-H2O]+

447.29713

211.1

[M+HCOO]-

509.29807

231.0

[M+CH3COO]-

523.31372

244.2

[M+Na-2H]-

485.27454

213.8

[M]+

464.29932

231.4

[M]-

464.30042

231.4

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

Chembl296537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe