CID 380985

Nsc666863

Structural Information

Molecular Formula
C34H38O11
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)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/C34H38O11/c1-28(2)23(42-27(39)34-16-14-32(8,25(37)45-34)30(34,5)6)22(20-18(43-28)11-9-17-10-12-19(35)40-21(17)20)41-26(38)33-15-13-31(7,24(36)44-33)29(33,3)4/h9-12,22-23H,13-16H2,1-8H3/t22-,23-,31?,32?,33?,34?/m1/s1
InChIKey
ZJIDTNTWJHYPGM-MRAUNTDJSA-N
Compound name
[(9R,10R)-8,8-dimethyl-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

20
References

8
Patents

622.2414 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.24868 215.9
[M+Na]+ 645.23062 226.8
[M-H]- 621.23412 228.1
[M+NH4]+ 640.27522 236.6
[M+K]+ 661.20456 227.8
[M+H-H2O]+ 605.23866 216.6
[M+HCOO]- 667.23960 220.3
[M+CH3COO]- 681.25525 225.2
[M+Na-2H]- 643.21607 234.7
[M]+ 622.24085 230.2
[M]- 622.24195 230.2
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

patents stripe