CID 83998

64889-81-2

Structural Information

Molecular Formula
C18H24N4O8S
SMILES
CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/t11-,12-/m0/s1
InChIKey
VFNAXGMNFCUWCI-RYUDHWBXSA-N
Compound name
(2S)-5-[[(2R)-3-(5-acetamido-2-hydroxyphenyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

51
Patents

456.13147 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.13875 202.1
[M+Na]+ 479.12069 199.7
[M-H]- 455.12419 199.2
[M+NH4]+ 474.16529 205.9
[M+K]+ 495.09463 199.1
[M+H-H2O]+ 439.12873 193.0
[M+HCOO]- 501.12967 212.2
[M+CH3COO]- 515.14532 236.9
[M+Na-2H]- 477.10614 195.4
[M]+ 456.13092 201.3
[M]- 456.13202 201.3
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.