Sermetacin (C22H21ClN2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N[C@@H](CO)C(=O)O

InChI

InChI=1S/C22H21ClN2O6/c1-12-16(10-20(27)24-18(11-26)22(29)30)17-9-15(31-2)7-8-19(17)25(12)21(28)13-3-5-14(23)6-4-13/h3-9,18,26H,10-11H2,1-2H3,(H,24,27)(H,29,30)/t18-/m0/s1

InChIKey

AUDFHJLSHQWFQQ-SFHVURJKSA-N

Compound name

(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid

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]+	445.116106	200.6
[M+Na]+	467.098048	207.9
[M-H]-	443.101554	205.4
[M+NH4]+	462.142653	210.5
[M+K]+	483.071988	203.4
[M+H-H2O]+	427.106090	193.5
[M+HCOO]-	489.107031	214.1
[M+CH3COO]-	503.122681	228.6
[M+Na-2H]-	465.083496	198.0
[M]+	444.10828142	207.9
[M]-	444.10937858	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.116106

200.6

[M+Na]+

467.098048

207.9

[M-H]-

443.101554

205.4

[M+NH4]+

462.142653

210.5

[M+K]+

483.071988

203.4

[M+H-H2O]+

427.106090

193.5

[M+HCOO]-

489.107031

214.1

[M+CH3COO]-

503.122681

228.6

[M+Na-2H]-

465.083496

198.0

[M]+

444.10828142

207.9

[M]-

444.10937858

207.9

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

Sermetacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe