PubChemLite - 1092443-55-4 (C20H27N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)N[C@@H](CO)[C@@H](CO)O

InChI

InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1

InChIKey

KRIWIRSMQRQYJG-DLBZAZTESA-N

Compound name

(2S,3S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol

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]+	386.21868	190.4
[M+Na]+	408.20062	194.6
[M-H]-	384.20412	190.7
[M+NH4]+	403.24522	197.8
[M+K]+	424.17456	189.7
[M+H-H2O]+	368.20866	180.7
[M+HCOO]-	430.20960	205.9
[M+CH3COO]-	444.22525	221.0
[M+Na-2H]-	406.18607	191.8
[M]+	385.21085	190.9
[M]-	385.21195	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.21868

190.4

[M+Na]+

408.20062

194.6

[M-H]-

384.20412

190.7

[M+NH4]+

403.24522

197.8

[M+K]+

424.17456

189.7

[M+H-H2O]+

368.20866

180.7

[M+HCOO]-

430.20960

205.9

[M+CH3COO]-

444.22525

221.0

[M+Na-2H]-

406.18607

191.8

[M]+

385.21085

190.9

[M]-

385.21195

190.9

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

1092443-55-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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