CID 15942714

Meproscillarin

Structural Information

Molecular Formula
C31H44O8
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)OC
InChI
InChI=1S/C31H44O8/c1-17-27(36-4)25(33)26(34)28(38-17)39-20-9-12-29(2)19(15-20)6-7-23-22(29)10-13-30(3)21(11-14-31(23,30)35)18-5-8-24(32)37-16-18/h5,8,15-17,20-23,25-28,33-35H,6-7,9-14H2,1-4H3/t17-,20-,21+,22-,23+,25-,26+,27-,28-,29-,30+,31-/m0/s1
InChIKey
RKWPZPDLTYBKCL-RVZGXXANSA-N
Compound name
5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1131
Patents

544.3036 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.31088 229.2
[M+Na]+ 567.29282 232.7
[M-H]- 543.29632 236.4
[M+NH4]+ 562.33742 239.6
[M+K]+ 583.26676 231.1
[M+H-H2O]+ 527.30086 220.4
[M+HCOO]- 589.30180 228.4
[M+CH3COO]- 603.31745 233.7
[M+Na-2H]- 565.27827 226.1
[M]+ 544.30305 226.1
[M]- 544.30415 226.1
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