CID 3061748

79731-83-2

Structural Information

Molecular Formula
C21H28BrN2O2
SMILES
CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=C5C=C(C=C6)Br)C)[C@@H]4O)C)O
InChI
InChI=1S/C21H28BrN2O2/c1-4-11-12-8-15-18-21(13-7-10(22)5-6-14(13)23(18)2)9-16(17(12)19(21)25)24(15,3)20(11)26/h5-7,11-12,15-20,25-26H,4,8-9H2,1-3H3/q+1/t11-,12?,15-,16-,17?,18-,19+,20+,21?,24?/m0/s1
InChIKey
OMPCPEAFOSWKEU-QONOSUEASA-N
Compound name
(9R,10S,13S,14R,16S,18R)-4-bromo-13-ethyl-8,15-dimethyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-14,18-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.13342 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.14070 191.5
[M+Na]+ 442.12264 199.4
[M-H]- 418.12614 190.9
[M+NH4]+ 437.16724 215.3
[M+K]+ 458.09658 182.0
[M+H-H2O]+ 402.13068 191.7
[M+HCOO]- 464.13162 190.3
[M+CH3COO]- 478.14727 199.2
[M+Na-2H]- 440.10809 195.6
[M]+ 419.13287 209.0
[M]- 419.13397 209.0
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.