CID 484698

N-stearoyl-o-(2,3,4,6-penta-o-sulfo-beta-d-glucopyranosyl)-l-serine myristylamide

Structural Information

Molecular Formula
C41H80N2O20S4
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)NCCCCCCCCCCCCCC
InChI
InChI=1S/C41H80N2O20S4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-36(44)43-34(40(45)42-31-29-27-25-23-21-16-14-12-10-8-6-4-2)32-58-41-39(63-67(55,56)57)38(62-66(52,53)54)37(61-65(49,50)51)35(60-41)33-59-64(46,47)48/h34-35,37-39,41H,3-33H2,1-2H3,(H,42,45)(H,43,44)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/t34-,35+,37+,38-,39+,41+/m0/s1
InChIKey
ITWPHMQYGXOIOE-BODWFWDRSA-N
Compound name
[(2R,3R,4S,5R,6R)-2-[(2S)-2-(octadecanoylamino)-3-oxo-3-(tetradecylamino)propoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1048.4187 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.4260 266.4
[M+Na]+ 1071.4079 272.1
[M-H]- 1047.4114 267.3
[M+NH4]+ 1066.4525 269.0
[M+K]+ 1087.3819 259.8
[M+H-H2O]+ 1031.4160 256.8
[M+HCOO]- 1093.4169 270.2
[M+CH3COO]- 1107.4326 312.3
[M+Na-2H]- 1069.3934 291.4
[M]+ 1048.4182 282.3
[M]- 1048.4192 282.3
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.