CID 10503263

8-[(5-carboxy-2,9-epoxy)benzyl]-2,5-dihydroxy-1,1,4a,7,8-pentamethyl-1,2,3,4,4a,6,7,8,9,10,10a-dodecahydrophenanthrene

Structural Information

Molecular Formula
C27H36O5
SMILES
C[C@@H]1C[C@@H](C2=C3[C@@]1(CC4=C(C=CC(=C4)C(=O)O)O[C@@H]3C[C@H]5[C@]2(CC[C@H](C5(C)C)O)C)C)O
InChI
InChI=1S/C27H36O5/c1-14-10-17(28)22-23-19(12-20-25(2,3)21(29)8-9-26(20,22)4)32-18-7-6-15(24(30)31)11-16(18)13-27(14,23)5/h6-7,11,14,17,19-21,28-29H,8-10,12-13H2,1-5H3,(H,30,31)/t14-,17+,19-,20-,21-,26-,27-/m1/s1
InChIKey
MJJYRBWVKARFOM-FORJUWHVSA-N
Compound name
(1R,3S,5R,8R,10S,12R,13R)-5,10-dihydroxy-4,4,8,12,13-pentamethyl-21-oxapentacyclo[11.8.1.03,8.09,22.015,20]docosa-9(22),15(20),16,18-tetraene-17-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.2563 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.26358 206.1
[M+Na]+ 463.24552 212.0
[M-H]- 439.24902 209.3
[M+NH4]+ 458.29012 221.8
[M+K]+ 479.21946 210.2
[M+H-H2O]+ 423.25356 199.8
[M+HCOO]- 485.25450 207.5
[M+CH3COO]- 499.27015 212.2
[M+Na-2H]- 461.23097 206.9
[M]+ 440.25575 201.6
[M]- 440.25685 201.6
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.