PubChemLite - Dtxsid80976052 (C36H30N4O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)SC1=CC2=C3CCN(C3=C(C(=C2N1)OC)O)C(=O)C4=CC5=C(C4)C(=O)C=C6C57CC7CN6C(=O)C8=CC9=CC(=C(C=C9N8)O)OC

InChI

InChI=1S/C36H30N4O8S/c1-15(41)49-29-10-20-19-4-5-39(31(19)32(44)33(48-3)30(20)38-29)34(45)17-6-21-22(7-17)36-13-18(36)14-40(28(36)12-25(21)42)35(46)24-8-16-9-27(47-2)26(43)11-23(16)37-24/h7-12,18,37-38,43-44H,4-6,13-14H2,1-3H3

InChIKey

QSZHAMMVDIPHLJ-UHFFFAOYSA-N

Compound name

S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carbonyl]-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl] ethanethioate

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]+	679.18568	235.6
[M+Na]+	701.16762	243.9
[M-H]-	677.17112	245.4
[M+NH4]+	696.21222	240.2
[M+K]+	717.14156	239.2
[M+H-H2O]+	661.17566	239.0
[M+HCOO]-	723.17660	237.9
[M+CH3COO]-	737.19225	240.3
[M+Na-2H]-	699.15307	225.1
[M]+	678.17785	252.9
[M]-	678.17895	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.18568

235.6

[M+Na]+

701.16762

243.9

[M-H]-

677.17112

245.4

[M+NH4]+

696.21222

240.2

[M+K]+

717.14156

239.2

[M+H-H2O]+

661.17566

239.0

[M+HCOO]-

723.17660

237.9

[M+CH3COO]-

737.19225

240.3

[M+Na-2H]-

699.15307

225.1

[M]+

678.17785

252.9

[M]-

678.17895

252.9

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

Dtxsid80976052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe