PubChemLite - Texas red (C31H30ClN2O6S2)

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)Cl)S(=O)(=O)O)CCC7

InChI

InChI=1S/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2/p+1

InChIKey

MPLHNVLQVRSVEE-UHFFFAOYSA-O

Compound name

5-chlorosulfonyl-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)benzenesulfonic 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]+	626.13063	225.0
[M+Na]+	648.11257	227.5
[M-H]-	624.11607	227.6
[M+NH4]+	643.15717	227.7
[M+K]+	664.08651	219.6
[M+H-H2O]+	608.12061	217.3
[M+HCOO]-	670.12155	211.8
[M+CH3COO]-	684.13720	226.8
[M+Na-2H]-	646.09802	237.6
[M]+	625.12280	227.5
[M]-	625.12390	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.13063

225.0

[M+Na]+

648.11257

227.5

[M-H]-

624.11607

227.6

[M+NH4]+

643.15717

227.7

[M+K]+

664.08651

219.6

[M+H-H2O]+

608.12061

217.3

[M+HCOO]-

670.12155

211.8

[M+CH3COO]-

684.13720

226.8

[M+Na-2H]-

646.09802

237.6

[M]+

625.12280

227.5

[M]-

625.12390

227.5

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

Texas red

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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