Docarpamine (C21H30N2O8S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OC1=C(C=C(C=C1)CCNC(=O)[C@H](CCSC)NC(=O)C)OC(=O)OCC

InChI

InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)/t16-/m0/s1

InChIKey

ZLVMAMIPILWYHQ-INIZCTEOSA-N

Compound name

[4-[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]ethyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate

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]+	471.179576	211.4
[M+Na]+	493.161518	211.8
[M-H]-	469.165024	213.1
[M+NH4]+	488.206123	218.6
[M+K]+	509.135458	211.4
[M+H-H2O]+	453.169560	202.1
[M+HCOO]-	515.170501	225.8
[M+CH3COO]-	529.186151	237.0
[M+Na-2H]-	491.146966	206.3
[M]+	470.17175142	221.7
[M]-	470.17284858	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.179576

211.4

[M+Na]+

493.161518

211.8

[M-H]-

469.165024

213.1

[M+NH4]+

488.206123

218.6

[M+K]+

509.135458

211.4

[M+H-H2O]+

453.169560

202.1

[M+HCOO]-

515.170501

225.8

[M+CH3COO]-

529.186151

237.0

[M+Na-2H]-

491.146966

206.3

[M]+

470.17175142

221.7

[M]-

470.17284858

221.7

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

Docarpamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe