CID 15847474

Usujirene

Structural Information

Molecular Formula
C13H20N2O5
SMILES
C/C=C\NC1=C(C(=NCC(=O)O)CC(C1)(CO)O)OC
InChI
InChI=1S/C13H20N2O5/c1-3-4-14-9-5-13(19,8-16)6-10(12(9)20-2)15-7-11(17)18/h3-4,14,16,19H,5-8H2,1-2H3,(H,17,18)/b4-3-,15-10?
InChIKey
NJNSCDPJAXLFPB-RVLQVYQRSA-N
Compound name
2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-[[(Z)-prop-1-enyl]amino]cyclohex-2-en-1-ylidene]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

284.1372 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14448 162.5
[M+Na]+ 307.12642 167.5
[M-H]- 283.12992 163.0
[M+NH4]+ 302.17102 178.4
[M+K]+ 323.10036 165.2
[M+H-H2O]+ 267.13446 157.0
[M+HCOO]- 329.13540 182.3
[M+CH3COO]- 343.15105 200.3
[M+Na-2H]- 305.11187 164.8
[M]+ 284.13665 161.6
[M]- 284.13775 161.6
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