PubChemLite - Prx-102 (C24H44N6O9)

Structural Information

Molecular Formula

SMILES

C(CCNC(=O)CCC(=O)NCCOCCNC(=O)CCC(=O)NCCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N

InChI

InChI=1S/C24H44N6O9/c25-17(23(35)36)5-1-3-11-27-19(31)7-9-21(33)29-13-15-39-16-14-30-22(34)10-8-20(32)28-12-4-2-6-18(26)24(37)38/h17-18H,1-16,25-26H2,(H,27,31)(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t17-,18-/m0/s1

InChIKey

CQPWQUAJPPFCDP-ROUUACIJSA-N

Compound name

(2S)-2-amino-6-[[4-[2-[2-[[4-[[(5S)-5-amino-5-carboxypentyl]amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]amino]hexanoic 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]+	561.32424	225.6
[M+Na]+	583.30618	238.6
[M-H]-	559.30968	238.9
[M+NH4]+	578.35078	229.3
[M+K]+	599.28012	230.4
[M+H-H2O]+	543.31422	222.4
[M+HCOO]-	605.31516	208.5
[M+CH3COO]-	619.33081	265.6
[M+Na-2H]-	581.29163	215.8
[M]+	560.31641	209.4
[M]-	560.31751	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.32424

225.6

[M+Na]+

583.30618

238.6

[M-H]-

559.30968

238.9

[M+NH4]+

578.35078

229.3

[M+K]+

599.28012

230.4

[M+H-H2O]+

543.31422

222.4

[M+HCOO]-

605.31516

208.5

[M+CH3COO]-

619.33081

265.6

[M+Na-2H]-

581.29163

215.8

[M]+

560.31641

209.4

[M]-

560.31751

209.4

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

Prx-102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe