PubChemLite - Chembl328297 (C34H37ClN4O5)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)C(=O)C4=CC=CC=C4Cl)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C34H37ClN4O5/c1-2-18-38(34(41)44-24-25-12-14-29(15-13-25)39(42)43)28-16-19-36(20-17-28)21-27-22-37(23-31(27)26-8-4-3-5-9-26)33(40)30-10-6-7-11-32(30)35/h2-15,27-28,31H,1,16-24H2/t27-,31+/m0/s1

InChIKey

HMSHDJLBXUWAQR-JTSJOTPCSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[[(3S,4S)-1-(2-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	617.25252	250.3
[M+Na]+	639.23446	246.8
[M-H]-	615.23796	261.4
[M+NH4]+	634.27906	248.9
[M+K]+	655.20840	237.1
[M+H-H2O]+	599.24250	240.3
[M+HCOO]-	661.24344	258.6
[M+CH3COO]-	675.25909	257.6
[M+Na-2H]-	637.21991	244.0
[M]+	616.24469	246.5
[M]-	616.24579	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.25252

250.3

[M+Na]+

639.23446

246.8

[M-H]-

615.23796

261.4

[M+NH4]+

634.27906

248.9

[M+K]+

655.20840

237.1

[M+H-H2O]+

599.24250

240.3

[M+HCOO]-

661.24344

258.6

[M+CH3COO]-

675.25909

257.6

[M+Na-2H]-

637.21991

244.0

[M]+

616.24469

246.5

[M]-

616.24579

246.5

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

Chembl328297

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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