CID 168265080

(1r,2r,6s,7s,8r,10s,11r,12r,16s,17s,18r)-6,7-dihydroxy-8-(hydroxymethyl)-17-isopropenyl-4,18-dimethyl-14-nonyl-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
C30H44O8
SMILES
CCCCCCCCCC12O[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/C30H44O8/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/h14,18-23,25-26,31,33-34H,2,6-13,15H2,1,3-5H3/t18-,19-,20-,21-,22+,23-,25+,26-,27+,28?,29-,30+/m1/s1
InChIKey
MSMITIPCLWTDLI-PXPWXSKJSA-N
Compound name
(1R,2R,6S,7S,8R,10S,11R,12R,16S,17S,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-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

532.3036 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.31088 211.7
[M+Na]+ 555.29282 217.8
[M-H]- 531.29632 215.9
[M+NH4]+ 550.33742 221.4
[M+K]+ 571.26676 216.3
[M+H-H2O]+ 515.30086 210.3
[M+HCOO]- 577.30180 207.2
[M+CH3COO]- 591.31745 217.0
[M+Na-2H]- 553.27827 212.6
[M]+ 532.30305 220.6
[M]- 532.30415 220.6
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.