CID 485174

Dihydroxy-hexamethyl-(3-methylbut-2-enoxy)[?]carboxylic acid

Structural Information

Molecular Formula
C35H54O6
SMILES
CC(=CCO[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)C
InChI
InChI=1S/C35H54O6/c1-21(2)12-18-40-27-26(36)29(3,4)19-23-22-9-10-25-32(8,31(22,7)14-16-34(23,27)28(37)38)13-11-24-30(5,6)35(39)17-15-33(24,25)20-41-35/h9,12,23-27,36,39H,10-11,13-20H2,1-8H3,(H,37,38)/t23-,24-,25-,26+,27+,31+,32+,33+,34-,35?/m0/s1
InChIKey
SXTSNLOGGIESKG-RKBIUQELSA-N
Compound name
(1S,2S,6S,9S,10S,11S,14S,15R,18R)-9,20-dihydroxy-8,8,14,15,19,19-hexamethyl-10-(3-methylbut-2-enoxy)-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

570.392 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.39928 230.0
[M+Na]+ 593.38122 232.0
[M-H]- 569.38472 224.0
[M+NH4]+ 588.42582 249.0
[M+K]+ 609.35516 227.5
[M+H-H2O]+ 553.38926 215.6
[M+HCOO]- 615.39020 214.9
[M+CH3COO]- 629.40585 230.0
[M+Na-2H]- 591.36667 232.2
[M]+ 570.39145 228.2
[M]- 570.39255 228.2
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.