PubChemLite - Deprolorphin (C30H37N5O7)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N)C(=O)NCC(=O)O

InChI

InChI=1S/C30H37N5O7/c31-22(16-20-10-12-21(36)13-11-20)29(41)34-14-5-9-25(34)28(40)33-23(17-19-6-2-1-3-7-19)30(42)35-15-4-8-24(35)27(39)32-18-26(37)38/h1-3,6-7,10-13,22-25,36H,4-5,8-9,14-18,31H2,(H,32,39)(H,33,40)(H,37,38)/t22-,23-,24-,25?/m0/s1

InChIKey

PKKIDZFGRQACGB-UKXRBIRESA-N

Compound name

2-[[(2S)-1-[(2S)-2-[[1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]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]+	580.27658	229.0
[M+Na]+	602.25852	223.0
[M-H]-	578.26202	235.0
[M+NH4]+	597.30312	228.6
[M+K]+	618.23246	222.5
[M+H-H2O]+	562.26656	219.2
[M+HCOO]-	624.26750	238.8
[M+CH3COO]-	638.28315	257.9
[M+Na-2H]-	600.24397	218.5
[M]+	579.26875	222.4
[M]-	579.26985	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.27658

229.0

[M+Na]+

602.25852

223.0

[M-H]-

578.26202

235.0

[M+NH4]+

597.30312

228.6

[M+K]+

618.23246

222.5

[M+H-H2O]+

562.26656

219.2

[M+HCOO]-

624.26750

238.8

[M+CH3COO]-

638.28315

257.9

[M+Na-2H]-

600.24397

218.5

[M]+

579.26875

222.4

[M]-

579.26985

222.4

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

Deprolorphin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe