CID 62887

Cisatracurium

Structural Information

Molecular Formula
C53H72N2O12
SMILES
C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C
InChI
InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1
InChIKey
YXSLJKQTIDHPOT-LJCJQEJUSA-N
Compound name
5-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2036
References

6678
Patents

928.50854 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.51582 332.8
[M+Na]+ 951.49776 327.4
[M-H]- 927.50126 339.3
[M+NH4]+ 946.54236 322.1
[M+K]+ 967.47170 317.9
[M+H-H2O]+ 911.50580 317.5
[M+HCOO]- 973.50674 332.5
[M+CH3COO]- 987.52239 305.4
[M+Na-2H]- 949.48321 328.1
[M]+ 928.50799 343.8
[M]- 928.50909 343.8
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