CID 3051375

67463-05-2

Structural Information

Molecular Formula
C28H40O9
SMILES
CC(=O)OC[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@H]4C(=O)COC(=O)C=C)O)C)O)OC(=O)C
InChI
InChI=1S/C28H40O9/c1-5-24(32)35-15-23(31)22-9-13-28(34)21-8-12-27(33)14-19(37-18(3)30)6-11-26(27,16-36-17(2)29)20(21)7-10-25(22,28)4/h5,19-22,33-34H,1,6-16H2,2-4H3/t19-,20-,21+,22-,25+,26-,27-,28-/m0/s1
InChIKey
YSBWPWHDJNENGC-FZIBMAEXSA-N
Compound name
[2-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.2672 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.27448 218.7
[M+Na]+ 543.25642 219.6
[M+NH4]+ 538.30102 226.3
[M+K]+ 559.23036 212.6
[M-H]- 519.25992 214.5
[M+Na-2H]- 541.24187 217.3
[M]+ 520.26665 217.3
[M]- 520.26775 217.3
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.