CID 168265087

(1r,2r,6s,7s,8r,10s,11r,12r,16s,17s,18r)-6,7-dihydroxy-8-(hydroxymethyl)-17-isopropenyl-4,18-dimethyl-14-[(1e,3e)-nona-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one

Structural Information

Molecular Formula
C30H40O8
SMILES
CCCCC/C=C/C=C/C12O[C@H]3[C@@H]([C@H]([C@]4(O1)[C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]([C@H]4[C@H]3O2)O6)CO)O)O)C)C)C(=C)C
InChI
InChI=1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-35-22-20(16(2)3)18(5)30(38-28)19-14-17(4)24(32)29(19,34)26(33)27(15-31)25(37-27)21(30)23(22)36-28/h10-14,18-23,25-26,31,33-34H,2,6-9,15H2,1,3-5H3/b11-10+,13-12+/t18-,19-,20-,21-,22+,23-,25+,26-,27+,28?,29-,30+/m1/s1
InChIKey
OHGSQQKQNDESES-SHNGAFMTSA-N
Compound name
(1R,2R,6S,7S,8R,10S,11R,12R,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-17-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.27234 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.27962 211.1
[M+Na]+ 551.26156 217.8
[M-H]- 527.26506 215.4
[M+NH4]+ 546.30616 220.9
[M+K]+ 567.23550 215.3
[M+H-H2O]+ 511.26960 209.9
[M+HCOO]- 573.27054 206.9
[M+CH3COO]- 587.28619 216.5
[M+Na-2H]- 549.24701 211.9
[M]+ 528.27179 218.7
[M]- 528.27289 218.7
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.