CID 5271014

Ac-glu-cha-cys

Structural Information

Molecular Formula
C19H31N3O7S
SMILES
CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C19H31N3O7S/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/h12-15,30H,2-10H2,1H3,(H,20,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t13-,14-,15-/m0/s1
InChIKey
JOZDKRPORTUAIW-KKUMJFAQSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

445.18826 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.19554 203.0
[M+Na]+ 468.17748 197.5
[M-H]- 444.18098 200.1
[M+NH4]+ 463.22208 208.1
[M+K]+ 484.15142 197.5
[M+H-H2O]+ 428.18552 195.0
[M+HCOO]- 490.18646 208.7
[M+CH3COO]- 504.20211 233.3
[M+Na-2H]- 466.16293 194.4
[M]+ 445.18771 199.7
[M]- 445.18881 199.7
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.