PubChemLite - 5-carboxy-x-rhodamine (C33H31N2O5)

Structural Information

Molecular Formula

SMILES

C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)O)C(=O)O)CCC7

InChI

InChI=1S/C33H30N2O5/c36-32(37)20-9-10-21(24(17-20)33(38)39)27-25-15-18-5-1-11-34-13-3-7-22(28(18)34)30(25)40-31-23-8-4-14-35-12-2-6-19(29(23)35)16-26(27)31/h9-10,15-17H,1-8,11-14H2,(H-,36,37,38,39)/p+1

InChIKey

UNGMOMJDNDFGJG-UHFFFAOYSA-O

Compound name

4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzene-1,3-dicarboxylic 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]+	536.23055	221.9
[M+Na]+	558.21249	222.1
[M-H]-	534.21599	224.5
[M+NH4]+	553.25709	224.9
[M+K]+	574.18643	211.7
[M+H-H2O]+	518.22053	208.3
[M+HCOO]-	580.22147	217.9
[M+CH3COO]-	594.23712	223.3
[M+Na-2H]-	556.19794	224.9
[M]+	535.22272	215.9
[M]-	535.22382	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.23055

221.9

[M+Na]+

558.21249

222.1

[M-H]-

534.21599

224.5

[M+NH4]+

553.25709

224.9

[M+K]+

574.18643

211.7

[M+H-H2O]+

518.22053

208.3

[M+HCOO]-

580.22147

217.9

[M+CH3COO]-

594.23712

223.3

[M+Na-2H]-

556.19794

224.9

[M]+

535.22272

215.9

[M]-

535.22382

215.9

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

5-carboxy-x-rhodamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe