CID 9897408

Km-043

Structural Information

Molecular Formula
C45H76O12S
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
InChI
InChI=1S/C45H76O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(46)54-35-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)56-41(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,25,27,38-39,42-45,48-50H,3-4,6,8-10,12,14-16,19,21,23-24,26,28-37H2,1-2H3,(H,51,52,53)/b7-5+,13-11+,18-17+,22-20+,27-25+/t38-,39-,42-,43+,44-,45+/m1/s1
InChIKey
IIDPUWZBYVLQEU-QPUINQHXSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[(2S)-2-hexadecanoyloxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

104
References

64
Patents

840.50574 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.51302 294.2
[M+Na]+ 863.49496 294.8
[M-H]- 839.49846 288.6
[M+NH4]+ 858.53956 298.7
[M+K]+ 879.46890 297.9
[M+H-H2O]+ 823.50300 291.8
[M+HCOO]- 885.50394 302.3
[M+CH3COO]- 899.51959 292.7
[M+Na-2H]- 861.48041 272.4
[M]+ 840.50519 295.1
[M]- 840.50629 295.1
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.