CID 399460

Nsc710300

Structural Information

Molecular Formula
C42H46O12
SMILES
CC1=CC(=O)OC2=C3[C@H]([C@H](C(OC3=CC(=C12)OCC4=CC=CC=C4)(C)C)OC(=O)C56CCC(C5(C)C)(C(=O)O6)C)OC(=O)C78CCC(C7(C)C)(C(=O)O8)C
InChI
InChI=1S/C42H46O12/c1-22-19-26(43)49-29-27(22)24(48-21-23-13-11-10-12-14-23)20-25-28(29)30(50-34(46)41-17-15-39(8,32(44)53-41)37(41,4)5)31(36(2,3)52-25)51-35(47)42-18-16-40(9,33(45)54-42)38(42,6)7/h10-14,19-20,30-31H,15-18,21H2,1-9H3/t30-,31-,39?,40?,41?,42?/m1/s1
InChIKey
APEIZPHQWSIURU-CJQLKJBRSA-N
Compound name
[(9R,10R)-4,8,8-trimethyl-2-oxo-5-phenylmethoxy-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-h]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

742.29895 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.30623 245.9
[M+Na]+ 765.28817 251.0
[M-H]- 741.29167 252.1
[M+NH4]+ 760.33277 250.2
[M+K]+ 781.26211 250.1
[M+H-H2O]+ 725.29621 240.3
[M+HCOO]- 787.29715 251.8
[M+CH3COO]- 801.31280 255.2
[M+Na-2H]- 763.27362 257.3
[M]+ 742.29840 259.4
[M]- 742.29950 259.4
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.