PubChemLite - Refchem:934400 (C35H29N5O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)SC1=CC2=C3CCN(C3=C(C(=C2N1)OC)O)C(=O)C4=CC5=C(N4)C(=O)C=C6C57CC7CN6C(=O)C8=CC9=CC(=C(C=C9N8)O)OC

InChI

InChI=1S/C35H29N5O8S/c1-14(41)49-27-8-18-17-4-5-39(30(17)31(44)32(48-3)28(18)38-27)33(45)22-9-19-29(37-22)24(43)11-26-35(19)12-16(35)13-40(26)34(46)21-6-15-7-25(47-2)23(42)10-20(15)36-21/h6-11,16,36-38,42,44H,4-5,12-13H2,1-3H3

InChIKey

CJTUMLYXLYEBOO-UHFFFAOYSA-N

Compound name

S-[5-hydroxy-6-[10-(6-hydroxy-5-methoxy-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[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]+	680.18098	226.3
[M+Na]+	702.16292	239.6
[M-H]-	678.16642	226.1
[M+NH4]+	697.20752	231.2
[M+K]+	718.13686	238.3
[M+H-H2O]+	662.17096	210.0
[M+HCOO]-	724.17190	232.8
[M+CH3COO]-	738.18755	236.4
[M+Na-2H]-	700.14837	219.4
[M]+	679.17315	248.6
[M]-	679.17425	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.18098

226.3

[M+Na]+

702.16292

239.6

[M-H]-

678.16642

226.1

[M+NH4]+

697.20752

231.2

[M+K]+

718.13686

238.3

[M+H-H2O]+

662.17096

210.0

[M+HCOO]-

724.17190

232.8

[M+CH3COO]-

738.18755

236.4

[M+Na-2H]-

700.14837

219.4

[M]+

679.17315

248.6

[M]-

679.17425

248.6

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

Refchem:934400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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