PubChemLite - Naloxone-6-spirohydantoin (C21H23N3O5)

Structural Information

Molecular Formula

SMILES

C=CCN1CC[C@]23[C@@H]4C5(CC[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)O)C(=O)NC(=O)N5

InChI

InChI=1S/C21H23N3O5/c1-2-8-24-9-7-19-14-11-3-4-12(25)15(14)29-16(19)20(17(26)22-18(27)23-20)5-6-21(19,28)13(24)10-11/h2-4,13,16,25,28H,1,5-10H2,(H2,22,23,26,27)/t13-,16-,19+,20?,21-/m1/s1

InChIKey

GBZSOPLSOQCNHY-VMIUZWQJSA-N

Compound name

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enylspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-imidazolidine]-2',4'-dione

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]+	398.17104	191.5
[M+Na]+	420.15298	198.6
[M-H]-	396.15648	190.5
[M+NH4]+	415.19758	208.0
[M+K]+	436.12692	191.7
[M+H-H2O]+	380.16102	183.0
[M+HCOO]-	442.16196	191.7
[M+CH3COO]-	456.17761	197.5
[M+Na-2H]-	418.13843	191.8
[M]+	397.16321	186.7
[M]-	397.16431	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.17104

191.5

[M+Na]+

420.15298

198.6

[M-H]-

396.15648

190.5

[M+NH4]+

415.19758

208.0

[M+K]+

436.12692

191.7

[M+H-H2O]+

380.16102

183.0

[M+HCOO]-

442.16196

191.7

[M+CH3COO]-

456.17761

197.5

[M+Na-2H]-

418.13843

191.8

[M]+

397.16321

186.7

[M]-

397.16431

186.7

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

Naloxone-6-spirohydantoin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe