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]+ 303.15508 172.0
[M+Na]+ 325.13702 173.2
[M-H]- 301.14052 168.4
[M+NH4]+ 320.18162 184.2
[M+K]+ 341.11096 173.6
[M+H-H2O]+ 285.14506 165.3
[M+HCOO]- 347.14600 188.7
[M+CH3COO]- 361.16165 205.9
[M+Na-2H]- 323.12247 167.6
[M]+ 302.14725 172.0
[M]- 302.14835 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.