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

literature stripe

Patent stripe

patents stripe