CID 166451485

Chebi:231316

Structural Information

Molecular Formula
C19H26N6O6
SMILES
C1=CC(=C(C=C1/C=C\2/C(=O)N[C@H](C(=O)N2)CCCN=C(N)N)OCC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C19H26N6O6/c20-11(18(29)30)5-7-31-15-9-10(3-4-14(15)26)8-13-17(28)24-12(16(27)25-13)2-1-6-23-19(21)22/h3-4,8-9,11-12,26H,1-2,5-7,20H2,(H,24,28)(H,25,27)(H,29,30)(H4,21,22,23)/b13-8-/t11-,12-/m0/s1
InChIKey
YXDHOJMNOJRVBT-JTXXYJNRSA-N
Compound name
(2S)-2-amino-4-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.19138 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.19866 199.2
[M+Na]+ 457.18060 201.0
[M+NH4]+ 452.22520 198.1
[M+K]+ 473.15454 201.4
[M-H]- 433.18410 197.0
[M+Na-2H]- 455.16605 196.4
[M]+ 434.19083 197.4
[M]- 434.19193 197.4
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.