CID 15957516

Chryseno[1,2-c]furan-9-carboxylic acid, 1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-, methyl ester, (5as,5br,7as,9s,11as,11br,13r,13as)-

Structural Information

Molecular Formula
C27H40O5
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@]4([C@H]2CCC5=C4C(=O)OC5)C)O)(CC[C@@H](C3(C)C)C(=O)OC)C
InChI
InChI=1S/C27H40O5/c1-24(2)16(22(29)31-6)9-11-25(3)17(24)10-12-26(4)18-8-7-15-14-32-23(30)21(15)27(18,5)20(28)13-19(25)26/h16-20,28H,7-14H2,1-6H3/t16-,17+,18+,19-,20-,25+,26+,27-/m1/s1
InChIKey
BIQICZQGWMVXLH-QQKFXIFBSA-N
Compound name
methyl (5aS,5bR,7aS,9S,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.28757 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 206.0
[M+Na]+ 467.27679 211.9
[M-H]- 443.28029 209.7
[M+NH4]+ 462.32139 226.7
[M+K]+ 483.25073 207.7
[M+H-H2O]+ 427.28483 199.3
[M+HCOO]- 489.28577 207.6
[M+CH3COO]- 503.30142 212.8
[M+Na-2H]- 465.26224 204.9
[M]+ 444.28702 203.0
[M]- 444.28812 203.0
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.