PubChemLite - Ile-pro-arg-p-na (C23H36N8O5)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N

InChI

InChI=1S/C23H36N8O5/c1-3-14(2)19(24)22(34)30-13-5-7-18(30)21(33)29-17(6-4-12-27-23(25)26)20(32)28-15-8-10-16(11-9-15)31(35)36/h8-11,14,17-19H,3-7,12-13,24H2,1-2H3,(H,28,32)(H,29,33)(H4,25,26,27)/t14-,17+,18+,19-/m1/s1

InChIKey

XHTORJWGZKCDGL-GRGSLBFTSA-N

Compound name

(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

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]+	505.28813	214.0
[M+Na]+	527.27007	208.4
[M-H]-	503.27357	217.6
[M+NH4]+	522.31467	234.9
[M+K]+	543.24401	205.2
[M+H-H2O]+	487.27811	207.7
[M+HCOO]-	549.27905	224.9
[M+CH3COO]-	563.29470	252.4
[M+Na-2H]-	525.25552	209.2
[M]+	504.28030	205.2
[M]-	504.28140	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.28813

214.0

[M+Na]+

527.27007

208.4

[M-H]-

503.27357

217.6

[M+NH4]+

522.31467

234.9

[M+K]+

543.24401

205.2

[M+H-H2O]+

487.27811

207.7

[M+HCOO]-

549.27905

224.9

[M+CH3COO]-

563.29470

252.4

[M+Na-2H]-

525.25552

209.2

[M]+

504.28030

205.2

[M]-

504.28140

205.2

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

Ile-pro-arg-p-na

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe