CID 171120560

Mgdg-bis-9-oh-traumatin

Structural Information

Molecular Formula
C33H54O14
SMILES
C(CCCC(/C=C/C=O)O)CCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCC(/C=C/C=O)O
InChI
InChI=1S/C33H54O14/c34-19-11-15-24(37)13-7-3-1-5-9-17-28(39)44-22-26(23-45-33-32(43)31(42)30(41)27(21-36)47-33)46-29(40)18-10-6-2-4-8-14-25(38)16-12-20-35/h11-12,15-16,19-20,24-27,30-33,36-38,41-43H,1-10,13-14,17-18,21-23H2/b15-11+,16-12+/t24?,25?,26-,27-,30+,31+,32-,33-/m1/s1
InChIKey
LGAPPEPKENDRBM-DYXOSTSTSA-N
Compound name
[(2S)-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-9-hydroxy-12-oxododec-10-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.3514 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.35868 255.8
[M+Na]+ 697.34062 256.7
[M-H]- 673.34412 256.2
[M+NH4]+ 692.38522 258.9
[M+K]+ 713.31456 254.9
[M+H-H2O]+ 657.34866 255.5
[M+HCOO]- 719.34960 258.6
[M+CH3COO]- 733.36525 263.1
[M+Na-2H]- 695.32607 237.9
[M]+ 674.35085 252.5
[M]- 674.35195 252.5
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.