CID 688571

Rhodotorulic acid

Structural Information

Molecular Formula
C14H24N4O6
SMILES
CC(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)C)O)O
InChI
InChI=1S/C14H24N4O6/c1-9(19)17(23)7-3-5-11-13(21)16-12(14(22)15-11)6-4-8-18(24)10(2)20/h11-12,23-24H,3-8H2,1-2H3,(H,15,22)(H,16,21)/t11-,12-/m0/s1
InChIKey
PUWVNTVQJFSBDH-RYUDHWBXSA-N
Compound name
N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N-hydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

37
References

413
Patents

344.1696 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.17688 178.6
[M+Na]+ 367.15882 180.6
[M-H]- 343.16232 175.9
[M+NH4]+ 362.20342 186.9
[M+K]+ 383.13276 179.8
[M+H-H2O]+ 327.16686 170.6
[M+HCOO]- 389.16780 191.7
[M+CH3COO]- 403.18345 214.4
[M+Na-2H]- 365.14427 175.2
[M]+ 344.16905 176.2
[M]- 344.17015 176.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe