CID 209453

19886-64-7

Structural Information

Molecular Formula
C27H39IO9
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)CI)O)C)O)OC(=O)C
InChI
InChI=1S/C27H39IO9/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
IIKJWHUZSBAFRB-QFEDGDFRSA-N
Compound name
[2-[(3S,5S,8R,9S,10R,13R,14S,17S)-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-iodoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.1639 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.17118 234.5
[M+Na]+ 657.15312 228.4
[M+NH4]+ 652.19772 237.9
[M+K]+ 673.12706 224.2
[M-H]- 633.15662 224.8
[M+Na-2H]- 655.13857 220.7
[M]+ 634.16335 229.6
[M]- 634.16445 229.6
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.