CID 493860

Bdbm4997

Structural Information

Molecular Formula
C19H34N2O4
SMILES
CCCCCCC[C@H](CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C19H34N2O4/c1-4-6-7-8-9-10-15(5-2)25-17-12-14(19(23)24)11-16(20)18(17)21-13(3)22/h12,15-18H,4-11,20H2,1-3H3,(H,21,22)(H,23,24)/t15-,16-,17+,18+/m0/s1
InChIKey
XJOGOXCVUUHNTA-WNRNVDISSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-decan-3-yl]oxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

354.25186 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.25914 190.3
[M+Na]+ 377.24108 191.5
[M-H]- 353.24458 190.4
[M+NH4]+ 372.28568 201.7
[M+K]+ 393.21502 189.3
[M+H-H2O]+ 337.24912 182.7
[M+HCOO]- 399.25006 206.7
[M+CH3COO]- 413.26571 221.5
[M+Na-2H]- 375.22653 184.8
[M]+ 354.25131 190.1
[M]- 354.25241 190.1
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.