CID 71137

Docarpamine

Structural Information

Molecular Formula
C21H30N2O8S
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

compound 2d structure
3
Annotation Hits

34
References

1789
Patents

470.1723 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.17958 209.8
[M+Na]+ 493.16152 213.0
[M+NH4]+ 488.20612 210.6
[M+K]+ 509.13546 209.8
[M-H]- 469.16502 206.9
[M+Na-2H]- 491.14697 208.5
[M]+ 470.17175 209.0
[M]- 470.17285 209.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe