PubChemLite - Pf-06815345 (C27H29ClFN9O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)O[C@@H](C)N1C(=NN=N1)C2=C(C=NN2C)C3=C(C=C(C=C3)C(=O)N([C@@H]4CCCNC4)C5=C(C=CC=N5)Cl)F

InChI

InChI=1S/C27H29ClFN9O4/c1-4-41-27(40)42-16(2)38-25(33-34-35-38)23-20(15-32-36(23)3)19-10-9-17(13-22(19)29)26(39)37(18-7-5-11-30-14-18)24-21(28)8-6-12-31-24/h6,8-10,12-13,15-16,18,30H,4-5,7,11,14H2,1-3H3/t16-,18+/m0/s1

InChIKey

QTBYVAZRKWOIDU-FUHWJXTLSA-N

Compound name

[(1S)-1-[5-[4-[4-[(3-chloropyridin-2-yl)-[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl]-2-methylpyrazol-3-yl]tetrazol-1-yl]ethyl] ethyl carbonate

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]+	598.20878	226.6
[M+Na]+	620.19072	231.5
[M-H]-	596.19422	232.9
[M+NH4]+	615.23532	221.8
[M+K]+	636.16466	225.1
[M+H-H2O]+	580.19876	211.2
[M+HCOO]-	642.19970	230.7
[M+CH3COO]-	656.21535	230.2
[M+Na-2H]-	618.17617	220.3
[M]+	597.20095	229.6
[M]-	597.20205	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.20878

226.6

[M+Na]+

620.19072

231.5

[M-H]-

596.19422

232.9

[M+NH4]+

615.23532

221.8

[M+K]+

636.16466

225.1

[M+H-H2O]+

580.19876

211.2

[M+HCOO]-

642.19970

230.7

[M+CH3COO]-

656.21535

230.2

[M+Na-2H]-

618.17617

220.3

[M]+

597.20095

229.6

[M]-

597.20205

229.6

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

Pf-06815345

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe