CID 56843908

Methyl undecenoyl leucinate

Structural Information

Molecular Formula
C18H33NO3
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)CCCCCCCCC=C
InChI
InChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-17(20)19-16(14-15(2)3)18(21)22-4/h5,15-16H,1,6-14H2,2-4H3,(H,19,20)/t16-/m0/s1
InChIKey
ICMAWHHKHYZNDA-INIZCTEOSA-N
Compound name
methyl (2S)-4-methyl-2-(undec-10-enoylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

311.24603 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.25331 184.3
[M+Na]+ 334.23525 185.8
[M-H]- 310.23875 182.7
[M+NH4]+ 329.27985 198.6
[M+K]+ 350.20919 184.0
[M+H-H2O]+ 294.24329 177.4
[M+HCOO]- 356.24423 202.6
[M+CH3COO]- 370.25988 213.4
[M+Na-2H]- 332.22070 180.3
[M]+ 311.24548 188.8
[M]- 311.24658 188.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe