CID 3063471

Bovokryptosid [german]

Structural Information

Molecular Formula
C31H44O11
SMILES
CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=COC(=O)C=C6)O)C=O)O)OC)O
InChI
InChI=1S/C31H44O11/c1-16-24(35)26(39-3)25(36)27(41-16)42-18-6-9-29(15-32)23-20(7-10-30(29,37)12-18)31(38)11-8-19(28(31,2)13-21(23)33)17-4-5-22(34)40-14-17/h4-5,14-16,18-21,23-27,33,35-38H,6-13H2,1-3H3
InChIKey
AULJFAPENMEQQJ-UHFFFAOYSA-N
Compound name
3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,11,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2884 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.29568 234.4
[M+Na]+ 615.27762 237.4
[M-H]- 591.28112 238.8
[M+NH4]+ 610.32222 243.2
[M+K]+ 631.25156 237.7
[M+H-H2O]+ 575.28566 227.3
[M+HCOO]- 637.28660 229.5
[M+CH3COO]- 651.30225 252.8
[M+Na-2H]- 613.26307 233.2
[M]+ 592.28785 232.3
[M]- 592.28895 232.3
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.