PubChemLite - Chembl140398 (C27H33N5O7)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OC2CCC2)N3C=CC=C(C3=O)NC(=O)C4=NOC(=C4)C

InChI

InChI=1S/C27H33N5O7/c1-3-22(32-13-5-8-20(27(32)37)30-25(35)21-14-16(2)39-31-21)26(36)29-18(15-17-11-12-28-24(17)34)9-10-23(33)38-19-6-4-7-19/h5,8-10,13-14,17-19,22H,3-4,6-7,11-12,15H2,1-2H3,(H,28,34)(H,29,36)(H,30,35)/b10-9+/t17-,18+,22-/m0/s1

InChIKey

FTLNYBZAZFDPEI-MYZOARMXSA-N

Compound name

cyclobutyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

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]+	540.24528	229.8
[M+Na]+	562.22722	225.6
[M-H]-	538.23072	236.6
[M+NH4]+	557.27182	223.6
[M+K]+	578.20116	228.1
[M+H-H2O]+	522.23526	213.0
[M+HCOO]-	584.23620	240.2
[M+CH3COO]-	598.25185	250.7
[M+Na-2H]-	560.21267	219.6
[M]+	539.23745	237.1
[M]-	539.23855	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.24528

229.8

[M+Na]+

562.22722

225.6

[M-H]-

538.23072

236.6

[M+NH4]+

557.27182

223.6

[M+K]+

578.20116

228.1

[M+H-H2O]+

522.23526

213.0

[M+HCOO]-

584.23620

240.2

[M+CH3COO]-

598.25185

250.7

[M+Na-2H]-

560.21267

219.6

[M]+

539.23745

237.1

[M]-

539.23855

237.1

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

Chembl140398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe