CID 3061145

78744-56-6

Structural Information

Molecular Formula
C20H25BrN2O2
SMILES
CC[C@@H]1[C@H](N2[C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=C5C=C(C=C6)Br)C)[C@H]4O)O
InChI
InChI=1S/C20H25BrN2O2/c1-3-10-11-7-14-17-20(12-6-9(21)4-5-13(12)22(17)2)8-15(16(11)18(20)24)23(14)19(10)25/h4-6,10-11,14-19,24-25H,3,7-8H2,1-2H3/t10-,11?,14-,15-,16?,17-,18-,19+,20?/m0/s1
InChIKey
SMYQYMHSGYGFAO-CYVTZOPMSA-N
Compound name
(9R,10S,13S,14R,16S,18S)-4-bromo-13-ethyl-8-methyl-8,15-diazahexacyclo[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

404.10995 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11723 189.3
[M+Na]+ 427.09917 196.8
[M-H]- 403.10267 188.4
[M+NH4]+ 422.14377 212.0
[M+K]+ 443.07311 184.7
[M+H-H2O]+ 387.10721 187.9
[M+HCOO]- 449.10815 188.7
[M+CH3COO]- 463.12380 197.2
[M+Na-2H]- 425.08462 190.5
[M]+ 404.10940 207.2
[M]- 404.11050 207.2
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.