CID 395579

Nsc700285

Structural Information

Molecular Formula
C35H39ClO11
SMILES
CC1=C(C(=O)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)Cl
InChI
InChI=1S/C35H39ClO11/c1-16-17-10-11-18-19(21(17)42-24(37)20(16)36)22(43-27(40)34-14-12-32(8,25(38)46-34)30(34,4)5)23(29(2,3)45-18)44-28(41)35-15-13-33(9,26(39)47-35)31(35,6)7/h10-11,22-23H,12-15H2,1-9H3/t22-,23-,32?,33?,34?,35?/m1/s1
InChIKey
PJOCQUFJLKSOCE-QMYDHGACSA-N
Compound name
[(9R,10R)-3-chloro-4,8,8-trimethyl-2-oxo-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

2
References

0
Patents

670.2181 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.22538 221.9
[M+Na]+ 693.20732 234.3
[M-H]- 669.21082 234.5
[M+NH4]+ 688.25192 242.2
[M+K]+ 709.18126 234.3
[M+H-H2O]+ 653.21536 224.3
[M+HCOO]- 715.21630 222.2
[M+CH3COO]- 729.23195 231.2
[M+Na-2H]- 691.19277 228.6
[M]+ 670.21755 225.3
[M]- 670.21865 225.3
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.