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 223.7
[M+Na]+ 657.15312 218.1
[M-H]- 633.15662 216.4
[M+NH4]+ 652.19772 234.7
[M+K]+ 673.12706 222.6
[M+H-H2O]+ 617.16116 216.8
[M+HCOO]- 679.16210 220.7
[M+CH3COO]- 693.17775 245.1
[M+Na-2H]- 655.13857 210.9
[M]+ 634.16335 220.5
[M]- 634.16445 220.5
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.