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 263.6
[M+Na]+ 761.37182 261.9
[M+NH4]+ 756.41642 262.1
[M+K]+ 777.34576 268.3
[M-H]- 737.37532 255.8
[M+Na-2H]- 759.35727 274.3
[M]+ 738.38205 260.5
[M]- 738.38315 260.5
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.