CID 71925

Stercuronium iodide

Structural Information

Molecular Formula
C26H43N2
SMILES
CC[N+](C)(C)[C@H]1CC[C@@]2([C@H]3CC[C@]45CN([C@H]([C@H]4CC[C@H]5[C@@H]3C=CC2=C1)C)C)C
InChI
InChI=1S/C26H43N2/c1-7-28(5,6)20-12-14-25(3)19(16-20)8-9-21-23(25)13-15-26-17-27(4)18(2)22(26)10-11-24(21)26/h8-9,16,18,20-24H,7,10-15,17H2,1-6H3/q+1/t18-,20-,21+,22+,23-,24-,25-,26-/m0/s1
InChIKey
GGXDVUAOXCBCBN-HJZGYWQISA-N
Compound name
ethyl-dimethyl-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-17,19-dien-16-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

23
Patents

383.34262 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.34990 199.9
[M+Na]+ 406.33184 203.5
[M-H]- 382.33534 205.3
[M+NH4]+ 401.37644 221.6
[M+K]+ 422.30578 191.6
[M+H-H2O]+ 366.33988 194.1
[M+HCOO]- 428.34082 207.9
[M+CH3COO]- 442.35647 223.6
[M+Na-2H]- 404.31729 199.9
[M]+ 383.34207 193.3
[M]- 383.34317 193.3
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.