CID 145740474

(1s,5r,7r,13s,15s)-15-[(2s,3r,4s,5r)-4-[(2s,3r,4r,5r)-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]+ 811.447476 272.1
[M+Na]+ 833.429418 272.2
[M-H]- 809.432924 266.8
[M+NH4]+ 828.474023 271.0
[M+K]+ 849.403358 263.2
[M+H-H2O]+ 793.437460 262.8
[M+HCOO]- 855.438401 272.3
[M+CH3COO]- 869.454051 275.5
[M+Na-2H]- 831.414866 292.0
[M]+ 810.43965142 270.7
[M]- 810.44074858 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

literature stripe

Patent stripe

No patent data available for this compound.