CID 145740474

15-[4-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-3,5-dimethoxyoxan-2-yl]oxy-4-hydroxy-5,8,8,14,14-pentamethyl-9-[(1e,3e,5e)-nona-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione

Structural Information

Molecular Formula
C42H66O15
SMILES
CCC/C=C/C=C/C=C/C1C(C2CC(C(O2)(C(=O)CC3CC(C(C(O3)CC(=O)O1)(C)C)OC4C(C(C(CO4)OC)OC5C(C(C(CO5)OC)O)O)OC)O)C)(C)C
InChI
InChI=1S/C42H66O15/c1-10-11-12-13-14-15-16-17-29-40(3,4)32-18-24(2)42(47,57-32)28(43)19-25-20-30(41(5,6)31(53-25)21-33(44)54-29)55-39-37(50-9)36(27(49-8)23-52-39)56-38-35(46)34(45)26(48-7)22-51-38/h12-17,24-27,29-32,34-39,45-47H,10-11,18-23H2,1-9H3/b13-12+,15-14+,17-16+
InChIKey
PREVICKMOYICEF-MBIXAETLSA-N
Compound name
15-[4-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxy-3,5-dimethoxyoxan-2-yl]oxy-4-hydroxy-5,8,8,14,14-pentamethyl-9-[(1E,3E,5E)-nona-1,3,5-trienyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.4402 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.44748 272.1
[M+Na]+ 833.42942 272.2
[M-H]- 809.43292 266.8
[M+NH4]+ 828.47402 271.0
[M+K]+ 849.40336 263.2
[M+H-H2O]+ 793.43746 262.8
[M+HCOO]- 855.43840 272.3
[M+CH3COO]- 869.45405 275.5
[M+Na-2H]- 831.41487 292.0
[M]+ 810.43965 270.7
[M]- 810.44075 270.7
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.