CID 5278631

Schembl6803338

Structural Information

Molecular Formula
C38H57NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C(C)C)C(=O)OC)[C@@](CC(=O)OC)(C(=O)O)O
InChI
InChI=1S/C38H57NO10/c1-6-7-8-11-14-17-30(40)18-15-12-9-10-13-16-19-32(38(46,37(44)45)27-34(41)47-4)35(42)39-33(36(43)48-5)26-29-20-22-31(23-21-29)49-25-24-28(2)3/h16,19-24,32-33,46H,6-15,17-18,25-27H2,1-5H3,(H,39,42)(H,44,45)/b19-16+/t32-,33+,38+/m1/s1
InChIKey
JNRHMJOGCQXDPG-IAAUMLQLSA-N
Compound name
(E,2S,3S)-2-hydroxy-3-[[(2S)-1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

687.39825 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.40553 246.8
[M+Na]+ 710.38747 255.9
[M-H]- 686.39097 252.2
[M+NH4]+ 705.43207 260.8
[M+K]+ 726.36141 255.3
[M+H-H2O]+ 670.39551 248.4
[M+HCOO]- 732.39645 243.0
[M+CH3COO]- 746.41210 275.8
[M+Na-2H]- 708.37292 235.3
[M]+ 687.39770 246.8
[M]- 687.39880 246.8
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