CID 164385

135608-87-6

Structural Information

Molecular Formula
C16H17Cl2N3O8S
SMILES
C1=C(C(=O)C(=C(C1=O)Cl)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)Cl
InChI
InChI=1S/C16H17Cl2N3O8S/c17-6-3-9(22)12(18)14(13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)/t7-,8-/m0/s1
InChIKey
SIMWAUGDLUXWDC-YUMQZZPRSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

481.01135 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.01863 200.5
[M+Na]+ 504.00057 203.1
[M+NH4]+ 499.04517 200.5
[M+K]+ 519.97451 201.9
[M-H]- 480.00407 196.1
[M+Na-2H]- 501.98602 197.3
[M]+ 481.01080 199.4
[M]- 481.01190 199.4
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

No patent data available for this compound.