CID 493857

Bdbm4990

Structural Information

Molecular Formula
C19H34N2O4
SMILES
CCCCCCCCCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C19H34N2O4/c1-3-4-5-6-7-8-9-10-11-25-17-13-15(19(23)24)12-16(20)18(17)21-14(2)22/h13,16-18H,3-12,20H2,1-2H3,(H,21,22)(H,23,24)/t16-,17+,18+/m0/s1
InChIKey
VADZKAJAILWNSI-RCCFBDPRSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-decoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

354.25186 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.25914 189.8
[M+Na]+ 377.24108 191.2
[M-H]- 353.24458 189.8
[M+NH4]+ 372.28568 201.2
[M+K]+ 393.21502 188.4
[M+H-H2O]+ 337.24912 182.0
[M+HCOO]- 399.25006 207.1
[M+CH3COO]- 413.26571 220.6
[M+Na-2H]- 375.22653 185.5
[M]+ 354.25131 190.2
[M]- 354.25241 190.2
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

No patent data available for this compound.