54301-19-8 (C17H20N4O3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)N=[N+]=[N-]

InChI

InChI=1S/C17H20N4O3/c1-21-7-6-16-13-9-2-3-11(22)14(13)24-15(16)10(19-20-18)4-5-17(16,23)12(21)8-9/h2-3,10,12,15,22-23H,4-8H2,1H3/t10-,12-,15+,16+,17-/m1/s1

InChIKey

JFEYKPRCFIWFEW-BGMJHJHJSA-N

Compound name

(4R,4aS,7R,7aR,12bS)-7-azido-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	329.160806	165.8
[M+Na]+	351.142748	170.8
[M-H]-	327.146254	169.7
[M+NH4]+	346.187353	185.2
[M+K]+	367.116688	162.7
[M+H-H2O]+	311.150790	161.4
[M+HCOO]-	373.151731	179.6
[M+CH3COO]-	387.167381	211.3
[M+Na-2H]-	349.128196	176.3
[M]+	328.15298142	161.4
[M]-	328.15407858	161.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.160806

165.8

[M+Na]+

351.142748

170.8

[M-H]-

327.146254

169.7

[M+NH4]+

346.187353

185.2

[M+K]+

367.116688

162.7

[M+H-H2O]+

311.150790

161.4

[M+HCOO]-

373.151731

179.6

[M+CH3COO]-

387.167381

211.3

[M+Na-2H]-

349.128196

176.3

[M]+

328.15298142

161.4

[M]-

328.15407858

161.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

54301-19-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe