CID 468369

[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[[(3s)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]acetate

Structural Information

Molecular Formula
C39H58N2O6
SMILES
CCCCCCCCC1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)OCC(=O)OC[C@@H]5C=C[C@@H](O5)N6C=C(C(=O)NC6=O)C)C)C
InChI
InChI=1S/C39H58N2O6/c1-5-6-7-8-9-10-11-27-13-16-32-31-15-12-28-22-29(18-20-39(28,4)33(31)19-21-38(27,32)3)45-25-35(42)46-24-30-14-17-34(47-30)41-23-26(2)36(43)40-37(41)44/h12,14,17,23,27,29-34H,5-11,13,15-16,18-22,24-25H2,1-4H3,(H,40,43,44)/t27?,29-,30-,31?,32?,33?,34+,38?,39?/m0/s1
InChIKey
ZQMCRBQLMYWZNW-VMBSTWGGSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[[(3S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.4295 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.43678 262.1
[M+Na]+ 673.41872 262.0
[M-H]- 649.42222 267.4
[M+NH4]+ 668.46332 267.4
[M+K]+ 689.39266 256.4
[M+H-H2O]+ 633.42676 251.2
[M+HCOO]- 695.42770 262.6
[M+CH3COO]- 709.44335 269.7
[M+Na-2H]- 671.40417 251.0
[M]+ 650.42895 261.9
[M]- 650.43005 261.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.