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 220.6
[M+Na]+ 543.25642 221.8
[M-H]- 519.25992 220.0
[M+NH4]+ 538.30102 236.6
[M+K]+ 559.23036 219.9
[M+H-H2O]+ 503.26446 217.3
[M+HCOO]- 565.26540 221.5
[M+CH3COO]- 579.28105 240.0
[M+Na-2H]- 541.24187 218.2
[M]+ 520.26665 219.7
[M]- 520.26775 219.7
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.