CID 3063470

Acetylbovoside d

Structural Information

Molecular Formula
C33H46O11
SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=COC(=O)C=C6)OC(=O)C)O)C)C=O)O)OC)O
InChI
InChI=1S/C33H46O11/c1-17-27(37)29(40-4)28(38)30(42-17)44-21-9-12-32(16-34)20(13-21)6-7-23-22(32)10-11-31(3)26(19-5-8-25(36)41-15-19)24(43-18(2)35)14-33(23,31)39/h5,8,15-17,20-24,26-30,37-39H,6-7,9-14H2,1-4H3
InChIKey
XBAVBFJNZQVZDW-UHFFFAOYSA-N
Compound name
[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.304 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.31128 239.9
[M+Na]+ 641.29322 241.2
[M-H]- 617.29672 246.1
[M+NH4]+ 636.33782 246.7
[M+K]+ 657.26716 242.4
[M+H-H2O]+ 601.30126 232.2
[M+HCOO]- 663.30220 236.4
[M+CH3COO]- 677.31785 261.8
[M+Na-2H]- 639.27867 235.9
[M]+ 618.30345 239.0
[M]- 618.30455 239.0
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.