PubChemLite - 3,8-diamino-6-[4-[13-carboxy-9,12-bis(carboxymethyl)-1,7-dioxo-2,6,9,12-tetraazatridec-1-yl]phenyl]-5-methylphenanthridinium (C34H40N7O8)

Structural Information

Molecular Formula

SMILES

C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=C(C=C4)C(=O)NCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N)N

InChI

InChI=1S/C34H39N7O8/c1-39-28-16-24(36)8-10-26(28)25-9-7-23(35)15-27(25)33(39)21-3-5-22(6-4-21)34(49)38-12-2-11-37-29(42)17-40(18-30(43)44)13-14-41(19-31(45)46)20-32(47)48/h3-10,15-16,36H,2,11-14,17-20H2,1H3,(H7,35,37,38,42,43,44,45,46,47,48,49)/p+1

InChIKey

XONAOTJPKINJQH-UHFFFAOYSA-O

Compound name

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[3-[[4-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propylamino]-2-oxoethyl]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]+	675.30108	250.3
[M+Na]+	697.28302	256.5
[M-H]-	673.28652	250.4
[M+NH4]+	692.32762	255.0
[M+K]+	713.25696	249.4
[M+H-H2O]+	657.29106	232.6
[M+HCOO]-	719.29200	256.2
[M+CH3COO]-	733.30765	285.0
[M+Na-2H]-	695.26847	282.8
[M]+	674.29325	300.2
[M]-	674.29435	300.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.30108

250.3

[M+Na]+

697.28302

256.5

[M-H]-

673.28652

250.4

[M+NH4]+

692.32762

255.0

[M+K]+

713.25696

249.4

[M+H-H2O]+

657.29106

232.6

[M+HCOO]-

719.29200

256.2

[M+CH3COO]-

733.30765

285.0

[M+Na-2H]-

695.26847

282.8

[M]+

674.29325

300.2

[M]-

674.29435

300.2

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

3,8-diamino-6-[4-[13-carboxy-9,12-bis(carboxymethyl)-1,7-dioxo-2,6,9,12-tetraazatridec-1-yl]phenyl]-5-methylphenanthridinium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe