CID 3041975

Brn 4040682

Structural Information

Molecular Formula
C27H41N2O4
SMILES
CCCCOCC(C[N+]12[C@H]3CC([C@@H]([C@H]1O)CC)C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O)O
InChI
InChI=1S/C27H41N2O4/c1-4-6-11-33-15-16(30)14-29-21-12-18(17(5-2)26(29)32)23-22(29)13-27(25(23)31)19-9-7-8-10-20(19)28(3)24(21)27/h7-10,16-18,21-26,30-32H,4-6,11-15H2,1-3H3/q+1/t16?,17-,18?,21-,22-,23?,24-,25+,26+,27?,29?/m0/s1
InChIKey
DGSXONFYTDETMF-AEIPTSACSA-N
Compound name
(9R,10S,13S,14R,16S,18R)-15-(3-butoxy-2-hydroxypropyl)-13-ethyl-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

457.30664 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.31392 206.4
[M+Na]+ 480.29586 207.1
[M-H]- 456.29936 200.0
[M+NH4]+ 475.34046 224.2
[M+K]+ 496.26980 195.1
[M+H-H2O]+ 440.30390 199.9
[M+HCOO]- 502.30484 201.5
[M+CH3COO]- 516.32049 232.5
[M+Na-2H]- 478.28131 207.8
[M]+ 457.30609 208.1
[M]- 457.30719 208.1
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.