CID 206291

Brn 4044985

Structural Information

Molecular Formula
C28H42N3O3
SMILES
CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O)CC(CN7CCCCC7)O)O
InChI
InChI=1S/C28H42N3O3/c1-3-18-19-13-22-25-28(20-9-5-6-10-21(20)29(25)2)14-23(24(19)26(28)33)31(22,27(18)34)16-17(32)15-30-11-7-4-8-12-30/h5-6,9-10,17-19,22-27,32-34H,3-4,7-8,11-16H2,1-2H3/q+1/t17?,18-,19?,22-,23-,24?,25-,26+,27+,28?,31?/m0/s1
InChIKey
PBXKNIPBIUGHOK-CLSINGCFSA-N
Compound name
(9R,10S,13S,14R,16S,18R)-13-ethyl-15-(2-hydroxy-3-piperidin-1-ylpropyl)-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.32263 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.32991 203.1
[M+Na]+ 491.31185 201.9
[M-H]- 467.31535 197.7
[M+NH4]+ 486.35645 218.3
[M+K]+ 507.28579 189.2
[M+H-H2O]+ 451.31989 193.5
[M+HCOO]- 513.32083 193.9
[M+CH3COO]- 527.33648 204.3
[M+Na-2H]- 489.29730 202.2
[M]+ 468.32208 197.8
[M]- 468.32318 197.8
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.