CID 42610742

Chembl3904384

Structural Information

Molecular Formula
C30H42O8
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2C[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/C30H42O8/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/h7-8,17,19-22,24-25,33,35-36H,9-14H2,1-6H3/t17-,19-,20+,21+,22+,24+,25-,27+,28-,29-,30+/m0/s1
InChIKey
LPLXJRLTDNXTSA-LYDDYJSBSA-N
Compound name
[(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

530.28796 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.29524 221.7
[M+Na]+ 553.27718 226.4
[M-H]- 529.28068 225.3
[M+NH4]+ 548.32178 236.5
[M+K]+ 569.25112 224.3
[M+H-H2O]+ 513.28522 217.0
[M+HCOO]- 575.28616 220.6
[M+CH3COO]- 589.30181 246.8
[M+Na-2H]- 551.26263 218.4
[M]+ 530.28741 219.9
[M]- 530.28851 219.9
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