CID 101883242

Chembl3605564

Structural Information

Molecular Formula
C30H40O8
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)COC(=O)C)O)O)O)C
InChI
InChI=1S/C30H40O8/c1-17-15-24(38-25(33)18(17)2)27(5,34)30(36)14-13-29(35)22-10-9-20-7-6-8-23(32)26(20,4)21(22)11-12-28(29,30)16-37-19(3)31/h6,8-9,21-22,24,34-36H,7,10-16H2,1-5H3/t21-,22+,24+,26-,27-,28+,29+,30+/m0/s1
InChIKey
RGHQRULWHKEQHE-GRVQADPTSA-N
Compound name
[(8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

528.27234 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.27962 223.2
[M+Na]+ 551.26156 227.8
[M-H]- 527.26506 226.8
[M+NH4]+ 546.30616 237.8
[M+K]+ 567.23550 225.6
[M+H-H2O]+ 511.26960 218.0
[M+HCOO]- 573.27054 223.2
[M+CH3COO]- 587.28619 243.0
[M+Na-2H]- 549.24701 224.5
[M]+ 528.27179 222.2
[M]- 528.27289 222.2
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