CID 124703

6-smdp

Structural Information

Molecular Formula
C37H66N4O12
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NC(=O)C)OC(C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N)C(=O)O)O
InChI
InChI=1S/C37H66N4O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(44)51-23-28-32(45)33(31(37(50)53-28)40-26(4)42)52-25(3)35(47)39-24(2)34(46)41-27(36(48)49)21-22-29(38)43/h24-25,27-28,31-33,37,45,50H,5-23H2,1-4H3,(H2,38,43)(H,39,47)(H,40,42)(H,41,46)(H,48,49)/t24-,25?,27+,28+,31+,32+,33+,37-/m0/s1
InChIKey
YGIZBPAKZVZJTK-DPBOHRDYSA-N
Compound name
(2R)-2-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(octadecanoyloxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

1
Patents

758.4677 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.47498 266.5
[M+Na]+ 781.45692 276.4
[M-H]- 757.46042 278.5
[M+NH4]+ 776.50152 276.1
[M+K]+ 797.43086 274.6
[M+H-H2O]+ 741.46496 267.1
[M+HCOO]- 803.46590 254.6
[M+CH3COO]- 817.48155 300.3
[M+Na-2H]- 779.44237 302.8
[M]+ 758.46715 258.0
[M]- 758.46825 258.0
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

patents stripe