CID 6448627

Brn 5835751

Structural Information

Molecular Formula
C16H26N4O8
SMILES
C(CC(=O)C(CN)(NCC(=O)O)O)/C=C/C=C/C(=O)C(CN)(NCC(=O)O)O
InChI
InChI=1S/C16H26N4O8/c17-9-15(27,19-7-13(23)24)11(21)5-3-1-2-4-6-12(22)16(28,10-18)20-8-14(25)26/h1-3,5,19-20,27-28H,4,6-10,17-18H2,(H,23,24)(H,25,26)/b2-1+,5-3+
InChIKey
GYVCVFFEXLFTBT-NRNIAZNESA-N
Compound name
2-[[(6E,8E)-1,12-diamino-11-(carboxymethylamino)-2,11-dihydroxy-3,10-dioxododeca-6,8-dien-2-yl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

402.17505 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18233 180.6
[M+Na]+ 425.16427 194.8
[M+NH4]+ 420.20887 185.9
[M+K]+ 441.13821 187.4
[M-H]- 401.16777 190.2
[M+Na-2H]- 423.14972 192.7
[M]+ 402.17450 184.9
[M]- 402.17560 184.9
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

patents stripe