CID 139590717

Bacillamidin a

Structural Information

Molecular Formula
C17H31NO5
SMILES
CC(C)CCCCCCCC(=O)N[C@H](CC(=O)OC)C(=O)OC
InChI
InChI=1S/C17H31NO5/c1-13(2)10-8-6-5-7-9-11-15(19)18-14(17(21)23-4)12-16(20)22-3/h13-14H,5-12H2,1-4H3,(H,18,19)/t14-/m1/s1
InChIKey
DGUKAPCPLGCHBI-CQSZACIVSA-N
Compound name
dimethyl (2R)-2-(9-methyldecanoylamino)butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.2202 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.22748 184.9
[M+Na]+ 352.20942 186.5
[M-H]- 328.21292 183.6
[M+NH4]+ 347.25402 201.5
[M+K]+ 368.18336 186.7
[M+H-H2O]+ 312.21746 177.9
[M+HCOO]- 374.21840 203.0
[M+CH3COO]- 388.23405 214.6
[M+Na-2H]- 350.19487 180.5
[M]+ 329.21965 191.2
[M]- 329.22075 191.2
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.