Arq monoacetate (C34H32N2O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C(=O)C(=C(C1=O)C2=CN(C3=CC=CC=C32)C(C)(C)C=C)O)C4=CN(C5=CC=CC=C54)C(C)(C)C=C

InChI

InChI=1S/C34H32N2O5/c1-8-33(4,5)35-18-23(21-14-10-12-16-25(21)35)27-29(38)30(39)28(32(31(27)40)41-20(3)37)24-19-36(34(6,7)9-2)26-17-13-11-15-22(24)26/h8-19,38H,1-2H2,3-7H3

InChIKey

UGDNNEPDNMTIIF-UHFFFAOYSA-N

Compound name

[4-hydroxy-2,5-bis[1-(2-methylbut-3-en-2-yl)indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate

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]+	549.238416	240.3
[M+Na]+	571.220358	249.4
[M-H]-	547.223864	250.0
[M+NH4]+	566.264963	247.5
[M+K]+	587.194298	242.8
[M+H-H2O]+	531.228400	231.9
[M+HCOO]-	593.229341	253.8
[M+CH3COO]-	607.244991	253.7
[M+Na-2H]-	569.205806	236.5
[M]+	548.23059142	248.1
[M]-	548.23168858	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.238416

240.3

[M+Na]+

571.220358

249.4

[M-H]-

547.223864

250.0

[M+NH4]+

566.264963

247.5

[M+K]+

587.194298

242.8

[M+H-H2O]+

531.228400

231.9

[M+HCOO]-

593.229341

253.8

[M+CH3COO]-

607.244991

253.7

[M+Na-2H]-

569.205806

236.5

[M]+

548.23059142

248.1

[M]-

548.23168858

248.1

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

Arq monoacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe