CID 78358537

86500-43-8

Structural Information

Molecular Formula
C32H45NO10
SMILES
CN1C[C@]2([C@H]3[C@H](C4C1C3([C@H](CC2O)OC)C5C[C@@]6([C@H]([C@@H]([C@]4([C@H]5C6OC(=O)C7=CC=CC=C7)OC)O)OC)O)OC)COC
InChI
InChI=1S/C32H45NO10/c1-33-14-29(15-38-2)18(34)12-19(39-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(42-6,25(35)27(30)41-5)21(24(31)33)22(40-4)23(29)31/h7-11,17-27,34-35,37H,12-15H2,1-6H3/t17?,18?,19-,20+,21?,22-,23+,24?,25-,26?,27-,29-,30+,31?,32+/m0/s1
InChIKey
GPKLKIFNFCDMHE-PQPDLTDBSA-N
Compound name
[(3R,5R,6S,7S,8R,13R,16S,17S,18R)-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.3043 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.31158 233.0
[M+Na]+ 626.29352 235.5
[M-H]- 602.29702 232.9
[M+NH4]+ 621.33812 248.1
[M+K]+ 642.26746 233.5
[M+H-H2O]+ 586.30156 225.4
[M+HCOO]- 648.30250 229.0
[M+CH3COO]- 662.31815 261.3
[M+Na-2H]- 624.27897 231.7
[M]+ 603.30375 239.3
[M]- 603.30485 239.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.