CID 138454219

N-(3r-(15-methyl-3-(13-methyl-tetradecenoyloxy)-hexadecanoyl)-glycyl)-l-serine

Structural Information

Molecular Formula
C37H68N2O7
SMILES
CC(C)CCCCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@H](CO)C(=O)O)OC(=O)CC/C=C\CCCCCCCC(C)C
InChI
InChI=1S/C37H68N2O7/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/h14,18,30-33,40H,5-13,15-17,19-29H2,1-4H3,(H,38,41)(H,39,42)(H,44,45)/b18-14-/t32-,33-/m1/s1
InChIKey
SFBPGKGOOXACGN-HIFRIXKDSA-N
Compound name
(2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.5026 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.50988 264.3
[M+Na]+ 675.49182 272.6
[M-H]- 651.49532 264.5
[M+NH4]+ 670.53642 272.2
[M+K]+ 691.46576 274.0
[M+H-H2O]+ 635.49986 264.2
[M+HCOO]- 697.50080 250.3
[M+CH3COO]- 711.51645 276.1
[M+Na-2H]- 673.47727 249.8
[M]+ 652.50205 258.6
[M]- 652.50315 258.6
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.