CID 177459486

[(1r,3s,5s,8r,9s,10s,13r,14s,16s,17r)-1,5,14,16-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate

Structural Information

Molecular Formula
C26H36O8
SMILES
CC(=O)O[C@H]1C[C@H]([C@@]2([C@H]3CC[C@@]4([C@H]([C@H](C[C@@]4([C@@H]3CC[C@@]2(C1)O)O)O)C5=COC(=O)C=C5)C)C)O
InChI
InChI=1S/C26H36O8/c1-14(27)34-16-10-20(29)24(3)17-6-8-23(2)22(15-4-5-21(30)33-13-15)19(28)12-26(23,32)18(17)7-9-25(24,31)11-16/h4-5,13,16-20,22,28-29,31-32H,6-12H2,1-3H3/t16-,17-,18+,19-,20+,22-,23+,24-,25-,26-/m0/s1
InChIKey
MZKBPHZERGMEGO-ZHSWCKRBSA-N
Compound name
[(1R,3S,5S,8R,9S,10S,13R,14S,16S,17R)-1,5,14,16-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.24103 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.24831 210.5
[M+Na]+ 499.23025 216.1
[M-H]- 475.23375 213.7
[M+NH4]+ 494.27485 226.8
[M+K]+ 515.20419 213.4
[M+H-H2O]+ 459.23829 205.0
[M+HCOO]- 521.23923 211.9
[M+CH3COO]- 535.25488 230.1
[M+Na-2H]- 497.21570 211.1
[M]+ 476.24048 207.8
[M]- 476.24158 207.8
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.