CID 58135

19-o-monoacetylbovosidol a

Structural Information

Molecular Formula
C33H48O10
SMILES
CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=COC(=O)C=C6)O)C)COC(=O)C)O)OC)O
InChI
InChI=1S/C33H48O10/c1-18-27(36)29(39-4)28(37)30(42-18)43-22-9-13-32(17-41-19(2)34)21(15-22)6-7-25-24(32)10-12-31(3)23(11-14-33(25,31)38)20-5-8-26(35)40-16-20/h5,8,16,18,21-25,27-30,36-38H,6-7,9-15,17H2,1-4H3/t18?,21-,22+,23-,24?,25?,27-,28?,29?,30+,31-,32-,33+/m1/s1
InChIKey
VVXLGXLIYXVAFC-XUJHSIKGSA-N
Compound name
[(3S,5R,10R,13R,14S,17R)-3-[(2R,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-10-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.32477 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.33205 239.7
[M+Na]+ 627.31399 240.4
[M-H]- 603.31749 245.7
[M+NH4]+ 622.35859 247.0
[M+K]+ 643.28793 240.9
[M+H-H2O]+ 587.32203 231.5
[M+HCOO]- 649.32297 236.0
[M+CH3COO]- 663.33862 258.1
[M+Na-2H]- 625.29944 235.3
[M]+ 604.32422 237.5
[M]- 604.32532 237.5
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.