CID 3041973

Brn 4164788

Structural Information

Molecular Formula
C25H37N2O4
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(COCC)O)O
InChI
InChI=1S/C25H37N2O4/c1-4-15-16-10-19-22-25(17-8-6-7-9-18(17)26(22)3)11-20(21(16)23(25)29)27(19,24(15)30)12-14(28)13-31-5-2/h6-9,14-16,19-24,28-30H,4-5,10-13H2,1-3H3/q+1/t14?,15-,16?,19-,20-,21?,22-,23+,24+,25?,27?/m0/s1
InChIKey
WSGGXOYZBAZKQO-SQRYPUJASA-N
Compound name
(9R,10S,13S,14R,16S,18R)-15-(3-ethoxy-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

429.27533 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.28261 197.9
[M+Na]+ 452.26455 199.6
[M-H]- 428.26805 192.0
[M+NH4]+ 447.30915 216.9
[M+K]+ 468.23849 187.9
[M+H-H2O]+ 412.27259 191.8
[M+HCOO]- 474.27353 193.7
[M+CH3COO]- 488.28918 201.5
[M+Na-2H]- 450.25000 200.3
[M]+ 429.27478 199.1
[M]- 429.27588 199.1
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.