CID 6451016

[(2s,3s,4r,5r,6r)-5-[(2s,3r,4s,5r,6r)-6-[[(2e,4z)-deca-2,4-dienoyl]oxymethyl]-4,5-dihydroxy-3-[(2s,3r,4s,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate

Structural Information

Molecular Formula
C51H74O21
SMILES
CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)/C=C/C=C\CCCCC)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](O3)CO)O)O)O)CO)C4=C(C=C(C=C4O)O)CO)O)O
InChI
InChI=1S/C51H74O21/c1-3-5-7-9-11-13-16-20-31(55)21-17-15-19-23-38(59)70-48-45(65)47(39-30(26-52)24-32(56)25-33(39)57)67-35(28-54)46(48)71-51-49(72-50-44(64)42(62)40(60)34(27-53)68-50)43(63)41(61)36(69-51)29-66-37(58)22-18-14-12-10-8-6-4-2/h11-20,22-25,31,34-36,40-57,60-65H,3-10,21,26-29H2,1-2H3/b13-11+,14-12-,17-15+,20-16+,22-18+,23-19+/t31?,34-,35+,36+,40-,41-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51-/m0/s1
InChIKey
XRQGNAQBXJWDHO-BPNMBZMZSA-N
Compound name
[(2S,3S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2E,4Z)-deca-2,4-dienoyl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

1022.4722 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.4795 302.0
[M+Na]+ 1045.4614 301.1
[M-H]- 1021.4649 299.8
[M+NH4]+ 1040.5060 301.7
[M+K]+ 1061.4354 295.7
[M+H-H2O]+ 1005.4695 293.0
[M+HCOO]- 1067.4704 302.2
[M+CH3COO]- 1081.4861 304.7
[M+Na-2H]- 1043.4469 329.6
[M]+ 1022.4717 305.1
[M]- 1022.4727 305.1
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

patents stripe