PubChemLite - Vat green 1 (C36H20O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OC

InChI

InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3

InChIKey

JXUKQCUPTNLTCS-UHFFFAOYSA-N

Compound name

30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione

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]+	517.14345	223.4
[M+Na]+	539.12539	231.0
[M-H]-	515.12889	230.2
[M+NH4]+	534.16999	235.1
[M+K]+	555.09933	224.3
[M+H-H2O]+	499.13343	205.2
[M+HCOO]-	561.13437	231.2
[M+CH3COO]-	575.15002	229.0
[M+Na-2H]-	537.11084	229.7
[M]+	516.13562	230.6
[M]-	516.13672	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.14345

223.4

[M+Na]+

539.12539

231.0

[M-H]-

515.12889

230.2

[M+NH4]+

534.16999

235.1

[M+K]+

555.09933

224.3

[M+H-H2O]+

499.13343

205.2

[M+HCOO]-

561.13437

231.2

[M+CH3COO]-

575.15002

229.0

[M+Na-2H]-

537.11084

229.7

[M]+

516.13562

230.6

[M]-

516.13672

230.6

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

Vat green 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe