PubChemLite - Tpx-0131 (C21H20F3N5O3)

Structural Information

Molecular Formula

SMILES

CC1(COC2=C(CN3[C@@H](COC4=CN5C(=C(C=N5)C(=O)N1)N=C43)C(F)F)C=C(C=C2)F)C

InChI

InChI=1S/C21H20F3N5O3/c1-21(2)10-32-15-4-3-12(22)5-11(15)7-28-14(17(23)24)9-31-16-8-29-18(26-19(16)28)13(6-25-29)20(30)27-21/h3-6,8,14,17H,7,9-10H2,1-2H3,(H,27,30)/t14-/m0/s1

InChIKey

ILAMRXVQSGVCJX-AWEZNQCLSA-N

Compound name

(18S)-18-(difluoromethyl)-13-fluoro-7,7-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-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]+	448.15910	206.0
[M+Na]+	470.14104	216.3
[M-H]-	446.14454	199.4
[M+NH4]+	465.18564	210.9
[M+K]+	486.11498	211.8
[M+H-H2O]+	430.14908	195.5
[M+HCOO]-	492.15002	205.9
[M+CH3COO]-	506.16567	210.6
[M+Na-2H]-	468.12649	205.9
[M]+	447.15127	203.4
[M]-	447.15237	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.15910

206.0

[M+Na]+

470.14104

216.3

[M-H]-

446.14454

199.4

[M+NH4]+

465.18564

210.9

[M+K]+

486.11498

211.8

[M+H-H2O]+

430.14908

195.5

[M+HCOO]-

492.15002

205.9

[M+CH3COO]-

506.16567

210.6

[M+Na-2H]-

468.12649

205.9

[M]+

447.15127

203.4

[M]-

447.15237

203.4

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

Tpx-0131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe