CID 206290

Brn 4043544

Structural Information

Molecular Formula
C27H40N3O3
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(CN7CCCC7)O)O
InChI
InChI=1S/C27H40N3O3/c1-3-17-18-12-21-24-27(19-8-4-5-9-20(19)28(24)2)13-22(23(18)25(27)32)30(21,26(17)33)15-16(31)14-29-10-6-7-11-29/h4-5,8-9,16-18,21-26,31-33H,3,6-7,10-15H2,1-2H3/q+1/t16?,17-,18?,21-,22-,23?,24-,25+,26+,27?,30?/m0/s1
InChIKey
BSINHRRJSUOBJB-QBDIDOSNSA-N
Compound name
(9R,10S,13S,14R,16S,18R)-13-ethyl-15-(2-hydroxy-3-pyrrolidin-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

454.30698 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.31426 197.6
[M+Na]+ 477.29620 197.9
[M-H]- 453.29970 193.7
[M+NH4]+ 472.34080 215.6
[M+K]+ 493.27014 185.4
[M+H-H2O]+ 437.30424 190.5
[M+HCOO]- 499.30518 191.6
[M+CH3COO]- 513.32083 200.4
[M+Na-2H]- 475.28165 195.6
[M]+ 454.30643 194.7
[M]- 454.30753 194.7
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.