CID 50192

Pipecuronium

Structural Information

Molecular Formula
C35H62N4O4
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C
InChI
InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
OWWLUIWOFHMHOQ-XGHATYIMSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

243
References

2117
Patents

602.4771 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.48438 250.6
[M+Na]+ 625.46632 248.3
[M-H]- 601.46982 252.0
[M+NH4]+ 620.51092 258.2
[M+K]+ 641.44026 233.1
[M+H-H2O]+ 585.47436 240.8
[M+HCOO]- 647.47530 240.6
[M+CH3COO]- 661.49095 249.0
[M+Na-2H]- 623.45177 244.2
[M]+ 602.47655 236.6
[M]- 602.47765 236.6
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