CID 397615

Nsc705957

Structural Information

Molecular Formula
C34H38O10S
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=S)C=C3)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C34H38O10S/c1-28(2)23(41-27(38)34-16-14-32(8,25(36)44-34)30(34,5)6)22(20-18(42-28)11-9-17-10-12-19(45)39-21(17)20)40-26(37)33-15-13-31(7,24(35)43-33)29(33,3)4/h9-12,22-23H,13-16H2,1-8H3/t22-,23-,31?,32?,33?,34?/m1/s1
InChIKey
UEUFLCYQSKWYKC-MRAUNTDJSA-N
Compound name
[(9R,10R)-8,8-dimethyl-2-sulfanylidene-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-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

638.21857 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.22585 217.0
[M+Na]+ 661.20779 227.7
[M-H]- 637.21129 228.2
[M+NH4]+ 656.25239 237.9
[M+K]+ 677.18173 229.5
[M+H-H2O]+ 621.21583 219.9
[M+HCOO]- 683.21677 218.3
[M+CH3COO]- 697.23242 226.1
[M+Na-2H]- 659.19324 221.8
[M]+ 638.21802 233.6
[M]- 638.21912 233.6
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.