PubChemLite - Rhodamine 800 (C26H26N3O)

Structural Information

Molecular Formula

SMILES

C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C#N)CCC7

InChI

InChI=1S/C26H26N3O/c27-15-22-20-13-16-5-1-9-28-11-3-7-18(23(16)28)25(20)30-26-19-8-4-12-29-10-2-6-17(24(19)29)14-21(22)26/h13-14H,1-12H2/q+1

InChIKey

KZPJNXVBEAAACN-UHFFFAOYSA-N

Compound name

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-heptaene-16-carbonitrile

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]+	397.21486	190.3
[M+Na]+	419.19680	198.5
[M-H]-	395.20030	191.3
[M+NH4]+	414.24140	200.5
[M+K]+	435.17074	179.2
[M+H-H2O]+	379.20484	173.4
[M+HCOO]-	441.20578	190.9
[M+CH3COO]-	455.22143	194.7
[M+Na-2H]-	417.18225	196.5
[M]+	396.20703	180.0
[M]-	396.20813	180.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.21486

190.3

[M+Na]+

419.19680

198.5

[M-H]-

395.20030

191.3

[M+NH4]+

414.24140

200.5

[M+K]+

435.17074

179.2

[M+H-H2O]+

379.20484

173.4

[M+HCOO]-

441.20578

190.9

[M+CH3COO]-

455.22143

194.7

[M+Na-2H]-

417.18225

196.5

[M]+

396.20703

180.0

[M]-

396.20813

180.0

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

Rhodamine 800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe