CID 162645281

Chembl4744037

Structural Information

Molecular Formula
C31H48O8
SMILES
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)C[C@H](C(C)(C)O)OC)O)O
InChI
InChI=1S/C31H48O8/c1-26(2)16-10-11-20-28(5)14-19(33)24(31(8,38)21(34)13-23(39-9)27(3,4)37)29(28,6)15-22(35)30(20,7)17(16)12-18(32)25(26)36/h10,17-20,23-24,32-33,37-38H,11-15H2,1-9H3/t17-,18+,19-,20+,23-,24+,28+,29-,30+,31+/m1/s1
InChIKey
NRPGDWNQCNAPIH-OZSBEUEDSA-N
Compound name
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R,5R)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.3349 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.34218 225.5
[M+Na]+ 571.32412 229.2
[M-H]- 547.32762 223.6
[M+NH4]+ 566.36872 240.6
[M+K]+ 587.29806 227.3
[M+H-H2O]+ 531.33216 225.6
[M+HCOO]- 593.33310 222.0
[M+CH3COO]- 607.34875 249.8
[M+Na-2H]- 569.30957 226.4
[M]+ 548.33435 226.1
[M]- 548.33545 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

No patent data available for this compound.