CID 153406

2-pheg

Structural Information

Molecular Formula
C18H25N3O7S
SMILES
C1=CC=C(C=C1)C(CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C18H25N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)9-29-10-14(22)11-4-2-1-3-5-11/h1-5,12-14,22H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,14?/m0/s1
InChIKey
SZOWFFWYTHGUAW-RFHHWMCGSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxy-2-phenylethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.14133 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14861 195.2
[M+Na]+ 450.13055 194.8
[M+NH4]+ 445.17515 195.1
[M+K]+ 466.10449 194.9
[M-H]- 426.13405 190.9
[M+Na-2H]- 448.11600 192.7
[M]+ 427.14078 193.1
[M]- 427.14188 193.1
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.