CID 486504

Chembl409338

Structural Information

Molecular Formula
C35H41NO11
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C(=C3)CN)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C35H41NO11/c1-29(2)23(44-28(41)35-14-12-33(8,26(39)47-35)31(35,5)6)22(43-27(40)34-13-11-32(7,25(38)46-34)30(34,3)4)20-19(45-29)10-9-17-15-18(16-36)24(37)42-21(17)20/h9-10,15,22-23H,11-14,16,36H2,1-8H3/t22-,23-,32?,33?,34?,35?/m1/s1
InChIKey
NMSGTRRLTOSFHC-QMYDHGACSA-N
Compound name
[(9R,10R)-3-(aminomethyl)-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

3
References

0
Patents

651.26794 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.27522 231.2
[M+Na]+ 674.25716 234.7
[M-H]- 650.26066 235.7
[M+NH4]+ 669.30176 234.8
[M+K]+ 690.23110 237.1
[M+H-H2O]+ 634.26520 226.3
[M+HCOO]- 696.26614 236.6
[M+CH3COO]- 710.28179 240.4
[M+Na-2H]- 672.24261 243.7
[M]+ 651.26739 242.1
[M]- 651.26849 242.1
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.