PubChemLite - 86456-21-5 (C27H30N2O6S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC1=C2C(=C(C=C1)CO)OC3=C(C2=O)C=C(C=C3)OS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C27H30N2O6S/c1-4-29(5-2)15-14-28-23-12-8-19(17-30)27-25(23)26(31)22-16-20(9-13-24(22)34-27)35-36(32,33)21-10-6-18(3)7-11-21/h6-13,16,28,30H,4-5,14-15,17H2,1-3H3

InChIKey

QFLKRNMJXQIZEE-UHFFFAOYSA-N

Compound name

[8-[2-(diethylamino)ethylamino]-5-(hydroxymethyl)-9-oxoxanthen-2-yl] 4-methylbenzenesulfonate

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]+	511.18974	222.6
[M+Na]+	533.17168	229.5
[M-H]-	509.17518	231.4
[M+NH4]+	528.21628	229.3
[M+K]+	549.14562	226.4
[M+H-H2O]+	493.17972	212.1
[M+HCOO]-	555.18066	237.8
[M+CH3COO]-	569.19631	249.2
[M+Na-2H]-	531.15713	227.6
[M]+	510.18191	233.5
[M]-	510.18301	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.18974

222.6

[M+Na]+

533.17168

229.5

[M-H]-

509.17518

231.4

[M+NH4]+

528.21628

229.3

[M+K]+

549.14562

226.4

[M+H-H2O]+

493.17972

212.1

[M+HCOO]-

555.18066

237.8

[M+CH3COO]-

569.19631

249.2

[M+Na-2H]-

531.15713

227.6

[M]+

510.18191

233.5

[M]-

510.18301

233.5

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

86456-21-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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