PubChemLite - Ciraparantag (C22H48N12O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCNC(=O)[C@H](CCCN=C(N)N)N)CCCNC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1

InChIKey

HRDUUSCYRPOMSO-ROUUACIJSA-N

Compound name

(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide

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]+	513.40962	212.1
[M+Na]+	535.39156	205.3
[M-H]-	511.39506	211.1
[M+NH4]+	530.43616	212.6
[M+K]+	551.36550	207.0
[M+H-H2O]+	495.39960	199.8
[M+HCOO]-	557.40054	230.7
[M+CH3COO]-	571.41619	275.6
[M+Na-2H]-	533.37701	260.6
[M]+	512.40179	256.0
[M]-	512.40289	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.40962

212.1

[M+Na]+

535.39156

205.3

[M-H]-

511.39506

211.1

[M+NH4]+

530.43616

212.6

[M+K]+

551.36550

207.0

[M+H-H2O]+

495.39960

199.8

[M+HCOO]-

557.40054

230.7

[M+CH3COO]-

571.41619

275.6

[M+Na-2H]-

533.37701

260.6

[M]+

512.40179

256.0

[M]-

512.40289

256.0

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

Ciraparantag

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe