PubChemLite - Chembl3526424 (C25H27FN4O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OC[C@@H](C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C

InChI

InChI=1S/C25H27FN4O9/c1-10-6-13-14(29-10)4-5-15(17(13)26)38-23-18-12(3)16(7-30(18)28-9-27-23)36-8-11(2)37-25-21(33)19(31)20(32)22(39-25)24(34)35/h4-7,9,11,19-22,25,29,31-33H,8H2,1-3H3,(H,34,35)/t11-,19+,20+,21-,22+,25-/m1/s1

InChIKey

TYHCOOSLCVMBBW-IYYXUBSOSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	547.18348	223.5
[M+Na]+	569.16542	230.4
[M-H]-	545.16892	225.8
[M+NH4]+	564.21002	223.9
[M+K]+	585.13936	228.0
[M+H-H2O]+	529.17346	214.4
[M+HCOO]-	591.17440	229.1
[M+CH3COO]-	605.19005	244.2
[M+Na-2H]-	567.15087	217.5
[M]+	546.17565	229.2
[M]-	546.17675	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.18348

223.5

[M+Na]+

569.16542

230.4

[M-H]-

545.16892

225.8

[M+NH4]+

564.21002

223.9

[M+K]+

585.13936

228.0

[M+H-H2O]+

529.17346

214.4

[M+HCOO]-

591.17440

229.1

[M+CH3COO]-

605.19005

244.2

[M+Na-2H]-

567.15087

217.5

[M]+

546.17565

229.2

[M]-

546.17675

229.2

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

Chembl3526424

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe