PubChemLite - Sulforhodamine 101 (C31H31N2O7S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)/p+1

InChIKey

COIVODZMVVUETJ-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-disulfonic 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]+	608.16458	220.9
[M+Na]+	630.14652	221.9
[M-H]-	606.15002	222.0
[M+NH4]+	625.19112	222.4
[M+K]+	646.12046	214.3
[M+H-H2O]+	590.15456	212.8
[M+HCOO]-	652.15550	210.3
[M+CH3COO]-	666.17115	222.1
[M+Na-2H]-	628.13197	234.6
[M]+	607.15675	220.9
[M]-	607.15785	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.16458

220.9

[M+Na]+

630.14652

221.9

[M-H]-

606.15002

222.0

[M+NH4]+

625.19112

222.4

[M+K]+

646.12046

214.3

[M+H-H2O]+

590.15456

212.8

[M+HCOO]-

652.15550

210.3

[M+CH3COO]-

666.17115

222.1

[M+Na-2H]-

628.13197

234.6

[M]+

607.15675

220.9

[M]-

607.15785

220.9

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

Sulforhodamine 101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe