PubChemLite - C.i. vat green 2 (C36H18Br2O4)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C4C(=C1)C5=CC=CC=C5C(=O)C4=CC(=C3C6=C7C2=C(C(=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)Br)OC)Br

InChI

InChI=1S/C36H18Br2O4/c1-41-24-14-21-15-7-3-5-9-17(15)35(40)22-13-23(37)26-19-11-12-20-28-27(19)32(30(24)31(26)25(21)22)36(42-2)33(38)29(28)16-8-4-6-10-18(16)34(20)39/h3-14H,1-2H3

InChIKey

WRXJEOCPOOEWII-UHFFFAOYSA-N

Compound name

15,29-dibromo-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),3,5(33),6,8,10,13,15,17(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]+	672.96443	233.5
[M+Na]+	694.94637	239.2
[M-H]-	670.94987	241.1
[M+NH4]+	689.99097	243.8
[M+K]+	710.92031	230.6
[M+H-H2O]+	654.95441	232.4
[M+HCOO]-	716.95535	236.2
[M+CH3COO]-	730.97100	238.7
[M+Na-2H]-	692.93182	236.1
[M]+	671.95660	267.9
[M]-	671.95770	267.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.96443

233.5

[M+Na]+

694.94637

239.2

[M-H]-

670.94987

241.1

[M+NH4]+

689.99097

243.8

[M+K]+

710.92031

230.6

[M+H-H2O]+

654.95441

232.4

[M+HCOO]-

716.95535

236.2

[M+CH3COO]-

730.97100

238.7

[M+Na-2H]-

692.93182

236.1

[M]+

671.95660

267.9

[M]-

671.95770

267.9

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

C.i. vat green 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe