CID 24847374

Sm 152

Structural Information

Molecular Formula
C40H54N2O4
SMILES
C/C=C(/C(=O)O[C@H]1C([C@H]2[N+]([C@@H](C1)CC2)(C)C)C3=CC=C(C=C3)C4=CC=C(C=C4)C5[C@H](C[C@@H]6[N+]([C@@H]5CC6)(C)C)OC(=O)/C(=C/C)/C)\C
InChI
InChI=1S/C40H54N2O4/c1-9-25(3)39(43)45-35-23-31-19-21-33(41(31,5)6)37(35)29-15-11-27(12-16-29)28-13-17-30(18-14-28)38-34-22-20-32(42(34,7)8)24-36(38)46-40(44)26(4)10-2/h9-18,31-38H,19-24H2,1-8H3/q+2/b25-9+,26-10+/t31-,32-,33-,34+,35+,36-,37?,38?/m1/s1
InChIKey
XZIBPEWXJLOQPW-KFHMQICOSA-N
Compound name
[(1S,3R,5R)-2-[4-[4-[(1R,3S,5R)-8,8-dimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-8-azoniabicyclo[3.2.1]octan-2-yl]phenyl]phenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.4084 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.41568 261.3
[M+Na]+ 649.39762 260.1
[M-H]- 625.40112 267.3
[M+NH4]+ 644.44222 269.0
[M+K]+ 665.37156 242.4
[M+H-H2O]+ 609.40566 255.6
[M+HCOO]- 671.40660 260.8
[M+CH3COO]- 685.42225 254.5
[M+Na-2H]- 647.38307 252.2
[M]+ 626.40785 255.7
[M]- 626.40895 255.7
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.