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 199.9
[M+Na]+ 457.18060 200.7
[M-H]- 433.18410 198.0
[M+NH4]+ 452.22520 202.2
[M+K]+ 473.15454 196.7
[M+H-H2O]+ 417.18864 190.1
[M+HCOO]- 479.18958 212.4
[M+CH3COO]- 493.20523 235.5
[M+Na-2H]- 455.16605 194.4
[M]+ 434.19083 191.5
[M]- 434.19193 191.5
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.