CID 172407943

N-acetylfusarinine

Structural Information

Molecular Formula
C13H22N2O6
SMILES
C/C(=C/C(=O)N(CCC[C@@H](C(=O)O)NC(=O)C)O)/CCO
InChI
InChI=1S/C13H22N2O6/c1-9(5-7-16)8-12(18)15(21)6-3-4-11(13(19)20)14-10(2)17/h8,11,16,21H,3-7H2,1-2H3,(H,14,17)(H,19,20)/b9-8-/t11-/m0/s1
InChIKey
FFOKYQQAJYFZKU-IQQGHNRFSA-N
Compound name
(2S)-2-acetamido-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1478 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.155076 172.0
[M+Na]+ 325.137018 173.2
[M-H]- 301.140524 168.4
[M+NH4]+ 320.181623 184.2
[M+K]+ 341.110958 173.6
[M+H-H2O]+ 285.145060 165.3
[M+HCOO]- 347.146001 188.7
[M+CH3COO]- 361.161651 205.9
[M+Na-2H]- 323.122466 167.6
[M]+ 302.14725142 172.0
[M]- 302.14834858 172.0
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.