CID 23657354

Chembl247128

Structural Information

Molecular Formula
C34H38O10
SMILES
CC1=CC(=O)OC2=C1C=CC3=C2[C@H]([C@H](CC3)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C
InChI
InChI=1S/C34H38O10/c1-17-16-21(35)41-23-19(17)10-8-18-9-11-20(40-27(38)33-14-12-31(6,25(36)43-33)29(33,2)3)24(22(18)23)42-28(39)34-15-13-32(7,26(37)44-34)30(34,4)5/h8,10,16,20,24H,9,11-15H2,1-7H3/t20-,24-,31?,32?,33?,34?/m0/s1
InChIKey
WIZOAPTYJRIXRS-CEZQTUBGSA-N
Compound name
[(9S,10R)-4-methyl-2-oxo-10-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-7,8,9,10-tetrahydrobenzo[h]chromen-9-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.2465 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.25378 220.9
[M+Na]+ 629.23572 230.7
[M-H]- 605.23922 232.6
[M+NH4]+ 624.28032 241.9
[M+K]+ 645.20966 229.8
[M+H-H2O]+ 589.24376 220.6
[M+HCOO]- 651.24470 226.0
[M+CH3COO]- 665.26035 229.6
[M+Na-2H]- 627.22117 220.8
[M]+ 606.24595 232.5
[M]- 606.24705 232.5
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.