CID 139590718

Bacillamidin b

Structural Information

Molecular Formula
C19H35NO5
SMILES
CCC(C)CCCCCCCCC(=O)N[C@H](CC(=O)OC)C(=O)OC
InChI
InChI=1S/C19H35NO5/c1-5-15(2)12-10-8-6-7-9-11-13-17(21)20-16(19(23)25-4)14-18(22)24-3/h15-16H,5-14H2,1-4H3,(H,20,21)/t15?,16-/m1/s1
InChIKey
XSWVXEKKEXEEKJ-OEMAIJDKSA-N
Compound name
dimethyl (2R)-2-(10-methyldodecanoylamino)butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.25153 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.25881 194.1
[M+Na]+ 380.24075 194.8
[M-H]- 356.24425 192.3
[M+NH4]+ 375.28535 208.9
[M+K]+ 396.21469 194.5
[M+H-H2O]+ 340.24879 186.7
[M+HCOO]- 402.24973 205.9
[M+CH3COO]- 416.26538 220.5
[M+Na-2H]- 378.22620 188.6
[M]+ 357.25098 201.1
[M]- 357.25208 201.1
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.