CID 138454220

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

Structural Information

Molecular Formula
C38H70N2O7
SMILES
CC(C)CCCCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@H](CO)C(=O)OC)OC(=O)CC/C=C\CCCCCCCC(C)C
InChI
InChI=1S/C38H70N2O7/c1-31(2)24-20-16-12-8-6-10-14-18-22-26-33(28-35(42)39-29-36(43)40-34(30-41)38(45)46-5)47-37(44)27-23-19-15-11-7-9-13-17-21-25-32(3)4/h15,19,31-34,41H,6-14,16-18,20-30H2,1-5H3,(H,39,42)(H,40,43)/b19-15-/t33-,34-/m1/s1
InChIKey
SSEOXPGJAKAHJQ-IXHFYOIQSA-N
Compound name
[(3R)-1-[[2-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.5183 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.52558 270.0
[M+Na]+ 689.50752 279.3
[M-H]- 665.51102 270.5
[M+NH4]+ 684.55212 280.3
[M+K]+ 705.48146 280.9
[M+H-H2O]+ 649.51556 271.1
[M+HCOO]- 711.51650 257.4
[M+CH3COO]- 725.53215 280.2
[M+Na-2H]- 687.49297 255.8
[M]+ 666.51775 265.6
[M]- 666.51885 265.6
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.