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 220.5
[M+Na]+ 565.21752 222.8
[M-H]- 541.22102 220.5
[M+NH4]+ 560.26212 236.8
[M+K]+ 581.19146 220.2
[M+H-H2O]+ 525.22556 218.6
[M+HCOO]- 587.22650 217.9
[M+CH3COO]- 601.24215 240.9
[M+Na-2H]- 563.20297 218.6
[M]+ 542.22775 222.4
[M]- 542.22885 222.4
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.