PubChemLite - 6-carboxy-x-rhodamine n-succinimidyl ester (C37H34N3O7)

Structural Information

Molecular Formula

SMILES

C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=CC(=C8)C(=O)ON9C(=O)CCC9=O)C(=O)O)CCC7

InChI

InChI=1S/C37H33N3O7/c41-29-11-12-30(42)40(29)47-37(45)22-9-10-23(36(43)44)26(19-22)31-27-17-20-5-1-13-38-15-3-7-24(32(20)38)34(27)46-35-25-8-4-16-39-14-2-6-21(33(25)39)18-28(31)35/h9-10,17-19H,1-8,11-16H2/p+1

InChIKey

KWADUASJUMATIK-UHFFFAOYSA-O

Compound name

4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(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)benzoic 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]+	633.24698	239.9
[M+Na]+	655.22892	238.5
[M-H]-	631.23242	245.1
[M+NH4]+	650.27352	239.2
[M+K]+	671.20286	229.2
[M+H-H2O]+	615.23696	225.8
[M+HCOO]-	677.23790	234.1
[M+CH3COO]-	691.25355	239.7
[M+Na-2H]-	653.21437	237.6
[M]+	632.23915	234.5
[M]-	632.24025	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.24698

239.9

[M+Na]+

655.22892

238.5

[M-H]-

631.23242

245.1

[M+NH4]+

650.27352

239.2

[M+K]+

671.20286

229.2

[M+H-H2O]+

615.23696

225.8

[M+HCOO]-

677.23790

234.1

[M+CH3COO]-

691.25355

239.7

[M+Na-2H]-

653.21437

237.6

[M]+

632.23915

234.5

[M]-

632.24025

234.5

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

6-carboxy-x-rhodamine n-succinimidyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe