CID 122706532

(2r,4e)-2-amino-5-({[(2s,3r)-2-hydroxy-3-(1h-indol-3-yl)butanamido]methanimidoyl}amino)pent-4-enoate

Structural Information

Molecular Formula
C18H23N5O4
SMILES
C[C@H](C1=CNC2=CC=CC=C21)[C@@H](C(=O)NC(=N/C=C/C[C@@H](C(=O)O)N)N)O
InChI
InChI=1S/C18H23N5O4/c1-10(12-9-22-14-7-3-2-5-11(12)14)15(24)16(25)23-18(20)21-8-4-6-13(19)17(26)27/h2-5,7-10,13,15,22,24H,6,19H2,1H3,(H,26,27)(H3,20,21,23,25)/b8-4+/t10-,13+,15+/m1/s1
InChIKey
XIEXSAVJORFUFN-UMVKEKTISA-N
Compound name
(E,2S)-2-amino-5-[[amino-[[(2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoyl]amino]methylidene]amino]pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

373.17502 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.18230 187.8
[M+Na]+ 396.16424 188.9
[M-H]- 372.16774 187.2
[M+NH4]+ 391.20884 197.4
[M+K]+ 412.13818 186.5
[M+H-H2O]+ 356.17228 179.5
[M+HCOO]- 418.17322 205.5
[M+CH3COO]- 432.18887 223.1
[M+Na-2H]- 394.14969 184.9
[M]+ 373.17447 183.0
[M]- 373.17557 183.0
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.