PubChemLite - Rhodamine 700 (C26H26F3N2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26F3N2O/c27-26(28,29)21-19-13-15-5-1-9-30-11-3-7-17(22(15)30)24(19)32-25-18-8-4-12-31-10-2-6-16(23(18)31)14-20(21)25/h13-14H,1-12H2/q+1

InChIKey

SXRQNPUGMFPJPI-UHFFFAOYSA-N

Compound name

16-(trifluoromethyl)-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

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]+	440.20702	204.8
[M+Na]+	462.18896	209.1
[M-H]-	438.19246	203.8
[M+NH4]+	457.23356	214.5
[M+K]+	478.16290	196.0
[M+H-H2O]+	422.19700	190.1
[M+HCOO]-	484.19794	202.0
[M+CH3COO]-	498.21359	208.3
[M+Na-2H]-	460.17441	210.5
[M]+	439.19919	195.6
[M]-	439.20029	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.20702

204.8

[M+Na]+

462.18896

209.1

[M-H]-

438.19246

203.8

[M+NH4]+

457.23356

214.5

[M+K]+

478.16290

196.0

[M+H-H2O]+

422.19700

190.1

[M+HCOO]-

484.19794

202.0

[M+CH3COO]-

498.21359

208.3

[M+Na-2H]-

460.17441

210.5

[M]+

439.19919

195.6

[M]-

439.20029

195.6

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

Rhodamine 700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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