CID 6453000

Dtxsid10969518

Structural Information

Molecular Formula
C13H19N3O8S
SMILES
CC(=O)C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C13H19N3O8S/c1-6(17)13(24)25-5-8(12(23)15-4-10(20)21)16-11(22)7(14)2-3-9(18)19/h7-8H,2-5,14H2,1H3,(H,15,23)(H,16,22)(H,18,19)(H,20,21)/t7-,8-/m0/s1
InChIKey
DLBGKCIHDLHLDZ-YUMQZZPRSA-N
Compound name
(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-oxopropanoylsulfanyl)propan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.0893 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09658 183.9
[M+Na]+ 400.07852 182.6
[M-H]- 376.08202 200.8
[M+NH4]+ 395.12312 199.4
[M+K]+ 416.05246 183.0
[M+H-H2O]+ 360.08656 176.0
[M+HCOO]- 422.08750 185.4
[M+CH3COO]- 436.10315 219.7
[M+Na-2H]- 398.06397 176.1
[M]+ 377.08875 185.5
[M]- 377.08985 185.5
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.