CID 131752684

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2e,6z,10e)-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C38H64O17
SMILES
C/C(=C/CC/C(=C/CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)/C)/CC/C=C(\C)/COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C38H64O17/c1-6-38(5,55-36-33(49)30(46)27(43)24(17-40)52-36)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)19-50-37-34(31(47)28(44)25(18-41)53-37)54-35-32(48)29(45)26(42)23(16-39)51-35/h6,10,13-14,23-37,39-49H,1,7-9,11-12,15-19H2,2-5H3/b20-10-,21-14+,22-13+
InChIKey
QAUYGCMOBFCRSP-AFAFYZGOSA-N
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

792.41437 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.42165 263.7
[M+Na]+ 815.40359 263.9
[M+NH4]+ 810.44819 263.6
[M+K]+ 831.37753 266.8
[M-H]- 791.40709 256.9
[M+Na-2H]- 813.38904 283.3
[M]+ 792.41382 262.0
[M]- 792.41492 262.0
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

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