CID 3041980

Brn 4036416

Structural Information

Molecular Formula
C27H40N3O2
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)CCN7CCCCC7)O
InChI
InChI=1S/C27H40N3O2/c1-3-17-18-15-21-24-27(19-9-5-6-10-20(19)28(24)2)16-22(23(18)25(27)31)30(21,26(17)32)14-13-29-11-7-4-8-12-29/h5-6,9-10,17-18,21-26,31-32H,3-4,7-8,11-16H2,1-2H3/q+1/t17-,18?,21-,22-,23?,24-,25+,26+,27?,30?/m0/s1
InChIKey
MNJSKODPZNMJIK-QKQVTWFASA-N
Compound name
(9R,10S,13S,14R,16S,18R)-13-ethyl-8-methyl-15-(2-piperidin-1-ylethyl)-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

438.31204 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.31932 196.5
[M+Na]+ 461.30126 196.8
[M-H]- 437.30476 192.6
[M+NH4]+ 456.34586 213.8
[M+K]+ 477.27520 183.4
[M+H-H2O]+ 421.30930 185.8
[M+HCOO]- 483.31024 190.1
[M+CH3COO]- 497.32589 199.0
[M+Na-2H]- 459.28671 196.5
[M]+ 438.31149 191.5
[M]- 438.31259 191.5
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.