CID 3048010

Odorobioside g monoacetate

Structural Information

Molecular Formula
C38H58O14
SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)OC(=O)C)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
InChI
InChI=1S/C38H58O14/c1-18-32(51-34-30(44)29(43)28(42)26(16-39)50-34)33(46-5)31(45)35(48-18)49-22-8-11-36(3)21(15-22)6-7-25-24(36)9-12-37(4)23(20-14-27(41)47-17-20)10-13-38(25,37)52-19(2)40/h14,18,21-26,28-35,39,42-45H,6-13,15-17H2,1-5H3
InChIKey
YESKODZZFSGQRN-UHFFFAOYSA-N
Compound name
[3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.3826 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.38988 268.7
[M+Na]+ 761.37182 269.8
[M-H]- 737.37532 265.4
[M+NH4]+ 756.41642 269.1
[M+K]+ 777.34576 271.3
[M+H-H2O]+ 721.37986 259.9
[M+HCOO]- 783.38080 270.3
[M+CH3COO]- 797.39645 273.6
[M+Na-2H]- 759.35727 285.4
[M]+ 738.38205 270.2
[M]- 738.38315 270.2
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.