CID 21871781

Mirataine bb

Structural Information

Molecular Formula
C20H41N2O3
SMILES
CCCCCCCCCCCC(=O)NC(CC)C(C(=O)O)[N+](C)(C)C
InChI
InChI=1S/C20H40N2O3/c1-6-8-9-10-11-12-13-14-15-16-18(23)21-17(7-2)19(20(24)25)22(3,4)5/h17,19H,6-16H2,1-5H3,(H-,21,23,24,25)/p+1
InChIKey
ZKLUMGXCBLRLRX-UHFFFAOYSA-O
Compound name
[1-carboxy-2-(dodecanoylamino)butyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7372
Patents

357.3117 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.31898 194.1
[M+Na]+ 380.30092 193.9
[M-H]- 356.30442 211.6
[M+NH4]+ 375.34552 215.7
[M+K]+ 396.27486 187.1
[M+H-H2O]+ 340.30896 190.1
[M+HCOO]- 402.30990 219.4
[M+CH3COO]- 416.32555 218.6
[M+Na-2H]- 378.28637 193.1
[M]+ 357.31115 209.7
[M]- 357.31225 209.7
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