CID 3041972

Brn 4033226

Structural Information

Molecular Formula
C24H35N2O4
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(COC)O)O
InChI
InChI=1S/C24H35N2O4/c1-4-14-15-9-18-21-24(16-7-5-6-8-17(16)25(21)2)10-19(20(15)22(24)28)26(18,23(14)29)11-13(27)12-30-3/h5-8,13-15,18-23,27-29H,4,9-12H2,1-3H3/q+1/t13?,14-,15?,18-,19-,20?,21-,22+,23+,24?,26?/m0/s1
InChIKey
WEHCRDKJZFTXBS-LZSHPBGSSA-N
Compound name
(9R,10S,13S,14R,16S,18R)-13-ethyl-15-(2-hydroxy-3-methoxypropyl)-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

415.25967 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.26695 193.6
[M+Na]+ 438.24889 195.8
[M-H]- 414.25239 188.0
[M+NH4]+ 433.29349 213.3
[M+K]+ 454.22283 184.2
[M+H-H2O]+ 398.25693 187.7
[M+HCOO]- 460.25787 189.8
[M+CH3COO]- 474.27352 197.7
[M+Na-2H]- 436.23434 196.5
[M]+ 415.25912 194.6
[M]- 415.26022 194.6
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.