CID 73981640

146445-94-5

Structural Information

Molecular Formula
C42H68O14
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C8(C(CC(O8)C(C)(C)O)OC79CC6(C5(CCC4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O
InChI
InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3
InChIKey
UVECFACYEYHBAX-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.01,14.02,11.05,10.015,22.016,20]pentacosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.4609 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.46818 286.7
[M+Na]+ 819.45012 287.1
[M-H]- 795.45362 285.4
[M+NH4]+ 814.49472 287.7
[M+K]+ 835.42406 296.2
[M+H-H2O]+ 779.45816 284.3
[M+HCOO]- 841.45910 288.4
[M+CH3COO]- 855.47475 291.0
[M+Na-2H]- 817.43557 296.5
[M]+ 796.46035 285.5
[M]- 796.46145 285.5
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.