CID 101609480

Gs-trich

Structural Information

Molecular Formula
C16H18Cl3N3O8S
SMILES
C(CC(=O)N[C@@H](CSC1=C(C(=C(C(=C1Cl)O)Cl)Cl)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C16H18Cl3N3O8S/c17-9-10(18)13(27)14(11(19)12(9)26)31-4-6(15(28)21-3-8(24)25)22-7(23)2-1-5(20)16(29)30/h5-6,26-27H,1-4,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)/t5-,6-/m0/s1
InChIKey
RIPJWLIETNNYEK-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2,4,5-trichloro-3,6-dihydroxyphenyl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

516.98804 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.99532 194.5
[M+Na]+ 539.97726 197.0
[M-H]- 515.98076 192.0
[M+NH4]+ 535.02186 199.3
[M+K]+ 555.95120 193.1
[M+H-H2O]+ 499.98530 192.9
[M+HCOO]- 561.98624 191.3
[M+CH3COO]- 576.00189 238.8
[M+Na-2H]- 537.96271 187.2
[M]+ 516.98749 199.3
[M]- 516.98859 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.