CID 59434860

130793-28-1

Structural Information

Molecular Formula
C29H55NO6
SMILES
CCCCCCCCCCC[C@@H](C[C@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O
InChI
InChI=1S/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26-,27+/m0/s1
InChIKey
FKUNIADJSAJLGB-YIPNQBBMSA-N
Compound name
(2S,3R,5S)-5-[(2S)-2-formamido-4-methylpentanoyl]oxy-2-hexyl-3-hydroxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

513.40295 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.41023 242.2
[M+Na]+ 536.39217 245.8
[M+NH4]+ 531.43677 246.8
[M+K]+ 552.36611 244.1
[M-H]- 512.39567 238.4
[M+Na-2H]- 534.37762 245.4
[M]+ 513.40240 241.8
[M]- 513.40350 241.8
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

No patent data available for this compound.