CID 214277

28008-41-5

Structural Information

Molecular Formula
C27H39ClO9
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)CCl)O)C)O)OC(=O)C
InChI
InChI=1S/C27H39ClO9/c1-16(29)36-15-25-9-4-18(37-17(2)30)12-26(25,33)10-6-20-19(25)5-8-24(3)21(7-11-27(20,24)34)22(31)14-35-23(32)13-28/h18-21,33-34H,4-15H2,1-3H3/t18-,19-,20+,21-,24+,25-,26-,27-/m0/s1
InChIKey
KGXNGYJKSIVBJG-YKJLZJSLSA-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] 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2283 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.23558 217.1
[M+Na]+ 565.21752 219.1
[M+NH4]+ 560.26212 225.5
[M+K]+ 581.19146 211.8
[M-H]- 541.22102 213.4
[M+Na-2H]- 563.20297 216.5
[M]+ 542.22775 216.4
[M]- 542.22885 216.4
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.