PubChemLite - 106674-03-7 (C27H20N2O8S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC3=C2C(=O)C(=O)C4=C3C(=CN4)C(=O)OCC5=CC=CC=C5)C(=O)OC

InChI

InChI=1S/C27H20N2O8S/c1-15-8-10-17(11-9-15)38(34,35)29-20(27(33)36-2)12-18-21-19(13-28-22(21)24(30)25(31)23(18)29)26(32)37-14-16-6-4-3-5-7-16/h3-13,28H,14H2,1-2H3

InChIKey

AVADCSIAVBNFKV-UHFFFAOYSA-N

Compound name

8-O-benzyl 2-O-methyl 3-(4-methylphenyl)sulfonyl-4,5-dioxo-6H-pyrrolo[3,2-e]indole-2,8-dicarboxylate

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]+	533.10134	225.3
[M+Na]+	555.08328	233.9
[M-H]-	531.08678	234.9
[M+NH4]+	550.12788	232.9
[M+K]+	571.05722	230.1
[M+H-H2O]+	515.09132	218.4
[M+HCOO]-	577.09226	237.1
[M+CH3COO]-	591.10791	241.1
[M+Na-2H]-	553.06873	223.3
[M]+	532.09351	235.0
[M]-	532.09461	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.10134

225.3

[M+Na]+

555.08328

233.9

[M-H]-

531.08678

234.9

[M+NH4]+

550.12788

232.9

[M+K]+

571.05722

230.1

[M+H-H2O]+

515.09132

218.4

[M+HCOO]-

577.09226

237.1

[M+CH3COO]-

591.10791

241.1

[M+Na-2H]-

553.06873

223.3

[M]+

532.09351

235.0

[M]-

532.09461

235.0

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

106674-03-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe