CID 85470089

Chembl3923929

Structural Information

Molecular Formula
C30H42O9
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]2(C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)OC(=O)C)O)C
InChI
InChI=1S/C30H42O9/c1-15-12-21(39-25(34)16(15)2)17(3)29(36)14-24(38-18(4)31)30(37)20-13-23(33)28(35)10-7-8-22(32)27(28,6)19(20)9-11-26(29,30)5/h7-8,17,19-21,23-24,33,35-37H,9-14H2,1-6H3/t17-,19+,20-,21-,23-,24+,26-,27+,28+,29-,30-/m1/s1
InChIKey
URZHQDOZWJFQSH-SXLGBMPDSA-N
Compound name
[(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

546.2829 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.29018 222.5
[M+Na]+ 569.27212 227.9
[M-H]- 545.27562 225.0
[M+NH4]+ 564.31672 237.9
[M+K]+ 585.24606 226.5
[M+H-H2O]+ 529.28016 218.9
[M+HCOO]- 591.28110 220.1
[M+CH3COO]- 605.29675 247.2
[M+Na-2H]- 567.25757 221.4
[M]+ 546.28235 221.7
[M]- 546.28345 221.7
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.