CID 10102486

Gantacurium

Structural Information

Molecular Formula
C53H69ClN2O14
SMILES
C[N@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)/C(=C/C(=O)OCCC[N@+]4(CCC5=CC(=C(C=C5[C@@H]4C6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C)/Cl
InChI
InChI=1S/C53H69ClN2O14/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10/h24-32,40,50H,13-23H2,1-12H3/q+2/b39-32-/t40-,50+,55-,56+/m1/s1
InChIKey
ZQLDXCSTJFLRPY-RWBXLJKRSA-N
Compound name
4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

20
References

104
Patents

992.4437 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.45098 275.0
[M+Na]+ 1015.4329 288.3
[M-H]- 991.43642 274.9
[M+NH4]+ 1010.4775 280.7
[M+K]+ 1031.4069 264.3
[M+H-H2O]+ 975.44096 261.8
[M+HCOO]- 1037.4419 281.8
[M+CH3COO]- 1051.4576 313.1
[M+Na-2H]- 1013.4184 299.5
[M]+ 992.44315 319.7
[M]- 992.44425 319.7
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