CID 125879

96095-04-4

Structural Information

Molecular Formula
C37H70N2O7
SMILES
CC(C)CCCCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@@H](CO)C(=O)O)OC(=O)CCCCCCCCCCCC(C)C
InChI
InChI=1S/C37H70N2O7/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-32(27-34(41)38-28-35(42)39-33(29-40)37(44)45)46-36(43)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h30-33,40H,5-29H2,1-4H3,(H,38,41)(H,39,42)(H,44,45)/t32-,33+/m1/s1
InChIKey
DZKPDDDIBSEKLY-SAIUNTKASA-N
Compound name
(2S)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

82
Patents

654.5183 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.52558 266.6
[M+Na]+ 677.50752 274.3
[M-H]- 653.51102 266.0
[M+NH4]+ 672.55212 274.2
[M+K]+ 693.48146 276.2
[M+H-H2O]+ 637.51556 266.5
[M+HCOO]- 699.51650 251.7
[M+CH3COO]- 713.53215 277.2
[M+Na-2H]- 675.49297 251.6
[M]+ 654.51775 261.1
[M]- 654.51885 261.1
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.