PubChemLite - Fmoc-3-amino-2,3-dihydro-2-oxo-5-phenyl-1h-1,4-benzodiazepine-1-acetic acid (C32H25N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC(C(=O)N(C3=CC=CC=C32)CC(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46

InChI

InChI=1S/C32H25N3O5/c36-28(37)18-35-27-17-9-8-16-25(27)29(20-10-2-1-3-11-20)33-30(31(35)38)34-32(39)40-19-26-23-14-6-4-12-21(23)22-13-5-7-15-24(22)26/h1-17,26,30H,18-19H2,(H,34,39)(H,36,37)

InChIKey

WCXYOLGTVDFYTE-UHFFFAOYSA-N

Compound name

2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic 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]+	532.18672	230.5
[M+Na]+	554.16866	235.7
[M-H]-	530.17216	240.3
[M+NH4]+	549.21326	235.9
[M+K]+	570.14260	233.9
[M+H-H2O]+	514.17670	220.4
[M+HCOO]-	576.17764	243.9
[M+CH3COO]-	590.19329	236.2
[M+Na-2H]-	552.15411	230.4
[M]+	531.17889	229.8
[M]-	531.17999	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.18672

230.5

[M+Na]+

554.16866

235.7

[M-H]-

530.17216

240.3

[M+NH4]+

549.21326

235.9

[M+K]+

570.14260

233.9

[M+H-H2O]+

514.17670

220.4

[M+HCOO]-

576.17764

243.9

[M+CH3COO]-

590.19329

236.2

[M+Na-2H]-

552.15411

230.4

[M]+

531.17889

229.8

[M]-

531.17999

229.8

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

Fmoc-3-amino-2,3-dihydro-2-oxo-5-phenyl-1h-1,4-benzodiazepine-1-acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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