PubChemLite - Bms-690514 (C19H24N6O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)NC2=NC=NN3C2=C(C=C3)CN4CC[C@H]([C@@H](C4)O)N

InChI

InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1

InChIKey

CSGQVNMSRKWUSH-IAGOWNOFSA-N

Compound name

(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol

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]+	369.20336	186.5
[M+Na]+	391.18530	193.5
[M-H]-	367.18880	190.7
[M+NH4]+	386.22990	194.6
[M+K]+	407.15924	186.9
[M+H-H2O]+	351.19334	175.0
[M+HCOO]-	413.19428	203.1
[M+CH3COO]-	427.20993	194.6
[M+Na-2H]-	389.17075	189.2
[M]+	368.19553	184.3
[M]-	368.19663	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.20336

186.5

[M+Na]+

391.18530

193.5

[M-H]-

367.18880

190.7

[M+NH4]+

386.22990

194.6

[M+K]+

407.15924

186.9

[M+H-H2O]+

351.19334

175.0

[M+HCOO]-

413.19428

203.1

[M+CH3COO]-

427.20993

194.6

[M+Na-2H]-

389.17075

189.2

[M]+

368.19553

184.3

[M]-

368.19663

184.3

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

Bms-690514

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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