PubChemLite - Benzyl-dihydroxy-(1h-indazol-6-ylmethyl)[?]one (C25H28N4O3)

Structural Information

Molecular Formula

SMILES

C1CC23CCC1N2C(=O)N([C@@H]([C@@H]([C@@H]3O)O)CC4=CC=CC=C4)CC5=CC6=C(C=C5)C=NN6

InChI

InChI=1S/C25H28N4O3/c30-22-21(13-16-4-2-1-3-5-16)28(15-17-6-7-18-14-26-27-20(18)12-17)24(32)29-19-8-10-25(29,11-9-19)23(22)31/h1-7,12,14,19,21-23,30-31H,8-11,13,15H2,(H,26,27)/t19?,21-,22+,23+,25?/m1/s1

InChIKey

DRTMSNRBZRARDC-KSSRGKEMSA-N

Compound name

(2R,3S,4R)-4-benzyl-2,3-dihydroxy-5-(1H-indazol-6-ylmethyl)-5,7-diazatricyclo[6.2.2.01,7]dodecan-6-one

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]+	433.22344	207.5
[M+Na]+	455.20538	214.5
[M-H]-	431.20888	214.3
[M+NH4]+	450.24998	219.0
[M+K]+	471.17932	208.6
[M+H-H2O]+	415.21342	197.1
[M+HCOO]-	477.21436	217.1
[M+CH3COO]-	491.23001	214.1
[M+Na-2H]-	453.19083	202.1
[M]+	432.21561	202.6
[M]-	432.21671	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.22344

207.5

[M+Na]+

455.20538

214.5

[M-H]-

431.20888

214.3

[M+NH4]+

450.24998

219.0

[M+K]+

471.17932

208.6

[M+H-H2O]+

415.21342

197.1

[M+HCOO]-

477.21436

217.1

[M+CH3COO]-

491.23001

214.1

[M+Na-2H]-

453.19083

202.1

[M]+

432.21561

202.6

[M]-

432.21671

202.6

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

Benzyl-dihydroxy-(1h-indazol-6-ylmethyl)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe