CID 16078243

Ethyl (2s)-2-[[(z)-17-[(2r,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxyoctadec-9-enoyl]amino]-4-methyl-pentanoate

Structural Information

Molecular Formula
C38H69NO14
SMILES
CCOC(=O)[C@H](CC(C)C)NC(=O)CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C38H69NO14/c1-5-49-36(48)26(21-24(2)3)39-29(42)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-25(4)50-38-35(33(46)31(44)28(23-41)52-38)53-37-34(47)32(45)30(43)27(22-40)51-37/h6-7,24-28,30-35,37-38,40-41,43-47H,5,8-23H2,1-4H3,(H,39,42)/b7-6-/t25?,26-,27+,28+,30+,31+,32-,33-,34+,35+,37-,38+/m0/s1
InChIKey
ZWVCVSJQTZRTLP-NJAWEFGSSA-N
Compound name
ethyl (2S)-2-[[(Z)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

763.4718 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.47908 268.7
[M+Na]+ 786.46102 267.7
[M-H]- 762.46452 265.3
[M+NH4]+ 781.50562 268.4
[M+K]+ 802.43496 262.5
[M+H-H2O]+ 746.46906 256.2
[M+HCOO]- 808.47000 269.6
[M+CH3COO]- 822.48565 288.7
[M+Na-2H]- 784.44647 296.4
[M]+ 763.47125 276.4
[M]- 763.47235 276.4
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.