PubChemLite - Chembl139555 (C30H39N5O7)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OC2CCCCCC2)N3C=CC=C(C3=O)NC(=O)C4=NOC(=C4)C

InChI

InChI=1S/C30H39N5O7/c1-3-25(35-16-8-11-23(30(35)40)33-28(38)24-17-19(2)42-34-24)29(39)32-21(18-20-14-15-31-27(20)37)12-13-26(36)41-22-9-6-4-5-7-10-22/h8,11-13,16-17,20-22,25H,3-7,9-10,14-15,18H2,1-2H3,(H,31,37)(H,32,39)(H,33,38)/b13-12+/t20-,21+,25-/m0/s1

InChIKey

IVUMOCRARNJXHB-XSAOTLCTSA-N

Compound name

cycloheptyl (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]+	582.29228	237.3
[M+Na]+	604.27422	233.5
[M-H]-	580.27772	245.7
[M+NH4]+	599.31882	235.9
[M+K]+	620.24816	236.7
[M+H-H2O]+	564.28226	225.2
[M+HCOO]-	626.28320	246.4
[M+CH3COO]-	640.29885	254.3
[M+Na-2H]-	602.25967	227.0
[M]+	581.28445	231.4
[M]-	581.28555	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.29228

237.3

[M+Na]+

604.27422

233.5

[M-H]-

580.27772

245.7

[M+NH4]+

599.31882

235.9

[M+K]+

620.24816

236.7

[M+H-H2O]+

564.28226

225.2

[M+HCOO]-

626.28320

246.4

[M+CH3COO]-

640.29885

254.3

[M+Na-2H]-

602.25967

227.0

[M]+

581.28445

231.4

[M]-

581.28555

231.4

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

Chembl139555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe