PubChemLite - Acid green 27 (C34H34N2O8S2)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)CCCC)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)O

InChI

InChI=1S/C34H34N2O8S2/c1-3-5-9-21-13-15-25(29(19-21)45(39,40)41)35-27-17-18-28(32-31(27)33(37)23-11-7-8-12-24(23)34(32)38)36-26-16-14-22(10-6-4-2)20-30(26)46(42,43)44/h7-8,11-20,35-36H,3-6,9-10H2,1-2H3,(H,39,40,41)(H,42,43,44)

InChIKey

NGYPWHPOBQILDJ-UHFFFAOYSA-N

Compound name

5-butyl-2-[[4-(4-butyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]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]+	663.18294	250.5
[M+Na]+	685.16488	253.3
[M-H]-	661.16838	256.1
[M+NH4]+	680.20948	250.0
[M+K]+	701.13882	247.4
[M+H-H2O]+	645.17292	240.1
[M+HCOO]-	707.17386	254.5
[M+CH3COO]-	721.18951	271.5
[M+Na-2H]-	683.15033	255.8
[M]+	662.17511	256.9
[M]-	662.17621	256.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.18294

250.5

[M+Na]+

685.16488

253.3

[M-H]-

661.16838

256.1

[M+NH4]+

680.20948

250.0

[M+K]+

701.13882

247.4

[M+H-H2O]+

645.17292

240.1

[M+HCOO]-

707.17386

254.5

[M+CH3COO]-

721.18951

271.5

[M+Na-2H]-

683.15033

255.8

[M]+

662.17511

256.9

[M]-

662.17621

256.9

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

Acid green 27

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe