PubChemLite - Nastorazepide (C29H36N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)CN1C2=CC=CC=C2N(C[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)C(=O)O)C4CCCCC4

InChI

InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)/t22-/m1/s1

InChIKey

VIJCCFFEBCOOIE-JOCHJYFZSA-N

Compound name

3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

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]+	521.27583	226.7
[M+Na]+	543.25777	232.2
[M+NH4]+	538.30237	228.6
[M+K]+	559.23171	229.5
[M-H]-	519.26127	228.6
[M+Na-2H]-	541.24322	228.5
[M]+	520.26800	227.5
[M]-	520.26910	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.27583

226.7

[M+Na]+

543.25777

232.2

[M+NH4]+

538.30237

228.6

[M+K]+

559.23171

229.5

[M-H]-

519.26127

228.6

[M+Na-2H]-

541.24322

228.5

[M]+

520.26800

227.5

[M]-

520.26910

227.5

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

Nastorazepide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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