PubChemLite - Naltrindole (C26H26N2O3)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6

InChI

InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1

InChIKey

WIYUZYBFCWCCQJ-IFKAHUTRSA-N

Compound name

(1S,2S,13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-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]+	415.20162	199.2
[M+Na]+	437.18356	214.7
[M+NH4]+	432.22816	212.6
[M+K]+	453.15750	207.2
[M-H]-	413.18706	211.5
[M+Na-2H]-	435.16901	203.4
[M]+	414.19379	206.6
[M]-	414.19489	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.20162

199.2

[M+Na]+

437.18356

214.7

[M+NH4]+

432.22816

212.6

[M+K]+

453.15750

207.2

[M-H]-

413.18706

211.5

[M+Na-2H]-

435.16901

203.4

[M]+

414.19379

206.6

[M]-

414.19489

206.6

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

Naltrindole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe