CID 484563

Acglu-cha(beta-cyclohexylalanine)-cys

Structural Information

Molecular Formula
C19H25N3O7S
SMILES
CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C19H25N3O7S/c1-11(23)20-13(7-8-16(24)25)17(26)21-14(9-12-5-3-2-4-6-12)18(27)22-15(10-30)19(28)29/h2-6,13-15,30H,7-10H2,1H3,(H,20,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t13-,14-,15-/m0/s1
InChIKey
CTZGLKQAGLSVPQ-KKUMJFAQSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.14133 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14861 202.4
[M+Na]+ 462.13055 199.6
[M-H]- 438.13405 200.9
[M+NH4]+ 457.17515 207.9
[M+K]+ 478.10449 199.0
[M+H-H2O]+ 422.13859 193.6
[M+HCOO]- 484.13953 212.3
[M+CH3COO]- 498.15518 231.9
[M+Na-2H]- 460.11600 195.9
[M]+ 439.14078 203.0
[M]- 439.14188 203.0
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.