CID 120681

Odoroside f

Structural Information

Molecular Formula
C36H56O13
SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC)O
InChI
InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3
InChIKey
NBMKMJSSZYZNRL-UHFFFAOYSA-N
Compound name
3-[14-hydroxy-3-[5-hydroxy-4-methoxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

696.3721 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.37938 261.6
[M+Na]+ 719.36132 263.1
[M-H]- 695.36482 257.1
[M+NH4]+ 714.40592 261.9
[M+K]+ 735.33526 265.8
[M+H-H2O]+ 679.36936 253.1
[M+HCOO]- 741.37030 263.3
[M+CH3COO]- 755.38595 266.7
[M+Na-2H]- 717.34677 277.9
[M]+ 696.37155 261.6
[M]- 696.37265 261.6
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.