CID 6475940

Dihydroxy-hexamethyl-[(z)-2-methylbut-2-enoyl]oxy-[?]carboxylic acid

Structural Information

Molecular Formula
C35H52O7
SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@H](C(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@]46CCC(C5(C)C)(OC6)O)C)C)C(=O)O)(C)C)O
InChI
InChI=1S/C35H52O7/c1-9-20(2)27(37)42-26-25(36)29(3,4)18-22-21-10-11-24-32(8,31(21,7)14-16-34(22,26)28(38)39)13-12-23-30(5,6)35(40)17-15-33(23,24)19-41-35/h9-10,22-26,36,40H,11-19H2,1-8H3,(H,38,39)/b20-9-/t22-,23-,24-,25+,26+,31+,32+,33+,34-,35?/m0/s1
InChIKey
CTQRAHWNNVEBTE-OGEVSIBESA-N
Compound name
(1S,2S,6S,9S,10S,11S,14S,15R,18R)-9,20-dihydroxy-8,8,14,15,19,19-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.3713 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.37858 230.6
[M+Na]+ 607.36052 232.3
[M-H]- 583.36402 224.3
[M+NH4]+ 602.40512 248.9
[M+K]+ 623.33446 229.1
[M+H-H2O]+ 567.36856 217.4
[M+HCOO]- 629.36950 214.7
[M+CH3COO]- 643.38515 230.5
[M+Na-2H]- 605.34597 232.9
[M]+ 584.37075 229.2
[M]- 584.37185 229.2
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.