PubChemLite - Nsc697932 (C27H30N2O4S)

Structural Information

Molecular Formula

SMILES

CCSCC1=CC=CC=C1C(=O)N(CCC2=CNC3=CC=CC=C32)C(=O)CCC(=C)C(=O)OC

InChI

InChI=1S/C27H30N2O4S/c1-4-34-18-21-9-5-6-11-23(21)26(31)29(25(30)14-13-19(2)27(32)33-3)16-15-20-17-28-24-12-8-7-10-22(20)24/h5-12,17,28H,2,4,13-16,18H2,1,3H3

InChIKey

SXOFCISOFVBKOC-UHFFFAOYSA-N

Compound name

methyl 5-[[2-(ethylsulfanylmethyl)benzoyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-methylidene-5-oxopentanoate

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]+	479.19991	220.2
[M+Na]+	501.18185	223.2
[M-H]-	477.18535	225.5
[M+NH4]+	496.22645	228.9
[M+K]+	517.15579	218.2
[M+H-H2O]+	461.18989	211.2
[M+HCOO]-	523.19083	233.2
[M+CH3COO]-	537.20648	238.3
[M+Na-2H]-	499.16730	215.1
[M]+	478.19208	227.3
[M]-	478.19318	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.19991

220.2

[M+Na]+

501.18185

223.2

[M-H]-

477.18535

225.5

[M+NH4]+

496.22645

228.9

[M+K]+

517.15579

218.2

[M+H-H2O]+

461.18989

211.2

[M+HCOO]-

523.19083

233.2

[M+CH3COO]-

537.20648

238.3

[M+Na-2H]-

499.16730

215.1

[M]+

478.19208

227.3

[M]-

478.19318

227.3

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

Nsc697932

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe