CID 3041976

Brn 4052059

Structural Information

Molecular Formula
C30H39N2O4
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(COC7=CC=CC(=C7)C)O)O
InChI
InChI=1S/C30H39N2O4/c1-4-20-21-13-24-27-30(22-10-5-6-11-23(22)31(27)3)14-25(26(21)28(30)34)32(24,29(20)35)15-18(33)16-36-19-9-7-8-17(2)12-19/h5-12,18,20-21,24-29,33-35H,4,13-16H2,1-3H3/q+1/t18?,20-,21?,24-,25-,26?,27-,28+,29+,30?,32?/m0/s1
InChIKey
POYQKQMUJCZTDD-NBNCSTOMSA-N
Compound name
(9R,10S,13S,14R,16S,18R)-13-ethyl-15-[2-hydroxy-3-(3-methylphenoxy)propyl]-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

491.291 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.29828 210.6
[M+Na]+ 514.28022 211.6
[M-H]- 490.28372 207.8
[M+NH4]+ 509.32482 226.6
[M+K]+ 530.25416 199.3
[M+H-H2O]+ 474.28826 201.9
[M+HCOO]- 536.28920 206.0
[M+CH3COO]- 550.30485 213.2
[M+Na-2H]- 512.26567 211.5
[M]+ 491.29045 211.2
[M]- 491.29155 211.2
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.