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 194.9
[M+Na]+ 504.00057 197.2
[M-H]- 480.00407 194.7
[M+NH4]+ 499.04517 201.4
[M+K]+ 519.97451 193.7
[M+H-H2O]+ 464.00861 191.0
[M+HCOO]- 526.00955 197.9
[M+CH3COO]- 540.02520 236.4
[M+Na-2H]- 501.98602 188.2
[M]+ 481.01080 199.6
[M]- 481.01190 199.6
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.