CID 14216306

Chembl3897718

Structural Information

Molecular Formula
C30H40O8
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=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)C
InChI
InChI=1S/C30H40O8/c1-15-12-22(38-26(34)16(15)2)17(3)20-14-25(37-18(4)31)30(36)21-13-24(33)29(35)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,33,35-36H,9-13H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1
InChIKey
REOWXEUUAXLCRM-DTRRUJLXSA-N
Compound name
[(5R,6R,8R,9S,10R,13R,14R,15S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

528.27234 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.27962 220.9
[M+Na]+ 551.26156 226.5
[M-H]- 527.26506 225.0
[M+NH4]+ 546.30616 235.8
[M+K]+ 567.23550 224.4
[M+H-H2O]+ 511.26960 215.9
[M+HCOO]- 573.27054 221.3
[M+CH3COO]- 587.28619 246.4
[M+Na-2H]- 549.24701 218.4
[M]+ 528.27179 220.5
[M]- 528.27289 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

literature stripe

Patent stripe

patents stripe