PubChemLite - Rhodamine 640 perchlorate (C32H31N2O3)

Structural Information

Molecular Formula

SMILES

C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=CC=CC=C8C(=O)O)CCC7

InChI

InChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17-18H,3-8,11-16H2/p+1

InChIKey

MUSLHCJRTRQOSP-UHFFFAOYSA-O

Compound name

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]+	492.24074	213.9
[M+Na]+	514.22268	215.1
[M-H]-	490.22618	217.6
[M+NH4]+	509.26728	219.5
[M+K]+	530.19662	203.1
[M+H-H2O]+	474.23072	199.4
[M+HCOO]-	536.23166	212.4
[M+CH3COO]-	550.24731	216.4
[M+Na-2H]-	512.20813	218.1
[M]+	491.23291	207.0
[M]-	491.23401	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.24074

213.9

[M+Na]+

514.22268

215.1

[M-H]-

490.22618

217.6

[M+NH4]+

509.26728

219.5

[M+K]+

530.19662

203.1

[M+H-H2O]+

474.23072

199.4

[M+HCOO]-

536.23166

212.4

[M+CH3COO]-

550.24731

216.4

[M+Na-2H]-

512.20813

218.1

[M]+

491.23291

207.0

[M]-

491.23401

207.0

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

Rhodamine 640 perchlorate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe