CID 31938

Prospidium

Structural Information

Molecular Formula
C18H36Cl2N4O2
SMILES
C1C[N+]2(CCN1CC(CCl)O)CC[N+]3(CCN(CC3)CC(CCl)O)CC2
InChI
InChI=1S/C18H36Cl2N4O2/c19-13-17(25)15-21-1-5-23(6-2-21)9-11-24(12-10-23)7-3-22(4-8-24)16-18(26)14-20/h17-18,25-26H,1-16H2/q+2
InChIKey
UVYDWIMQPVNRJN-UHFFFAOYSA-N
Compound name
1-chloro-3-[12-(3-chloro-2-hydroxypropyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

133
References

489
Patents

410.22153 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.22881 189.9
[M+Na]+ 433.21075 189.0
[M-H]- 409.21425 185.7
[M+NH4]+ 428.25535 198.0
[M+K]+ 449.18469 173.2
[M+H-H2O]+ 393.21879 185.2
[M+HCOO]- 455.21973 181.3
[M+CH3COO]- 469.23538 200.9
[M+Na-2H]- 431.19620 192.7
[M]+ 410.22098 177.3
[M]- 410.22208 177.3
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