PubChemLite - Ibl-302 (C25H18FN5O4S3)

Structural Information

Molecular Formula

SMILES

CC1=C2C3=CC(=C(N=C3)OC)NS(=O)(=O)C4=CC(=C(C=C4)F)C(=O)NCC5=CC=C(S5)C6=NC=NC1=C6S2

InChI

InChI=1S/C25H18FN5O4S3/c1-12-20-23-21(30-11-29-20)19-6-3-14(36-19)10-27-24(32)16-8-15(4-5-17(16)26)38(33,34)31-18-7-13(22(12)37-23)9-28-25(18)35-2/h3-9,11,31H,10H2,1-2H3,(H,27,32)

InChIKey

WHJIHZSXTQRCNX-UHFFFAOYSA-N

Compound name

18-fluoro-25-methoxy-31-methyl-22,22-dioxo-3,22lambda6,30-trithia-6,8,15,23,26-pentazahexacyclo[22.3.1.12,5.110,13.117,21.04,9]hentriaconta-1(28),2(31),4,6,8,10,12,17,19,21(29),24,26-dodecaen-16-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]+	568.05778	211.0
[M+Na]+	590.03972	223.8
[M-H]-	566.04322	204.8
[M+NH4]+	585.08432	219.3
[M+K]+	606.01366	219.0
[M+H-H2O]+	550.04776	212.4
[M+HCOO]-	612.04870	205.5
[M+CH3COO]-	626.06435	215.8
[M+Na-2H]-	588.02517	218.1
[M]+	567.04995	219.7
[M]-	567.05105	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.05778

211.0

[M+Na]+

590.03972

223.8

[M-H]-

566.04322

204.8

[M+NH4]+

585.08432

219.3

[M+K]+

606.01366

219.0

[M+H-H2O]+

550.04776

212.4

[M+HCOO]-

612.04870

205.5

[M+CH3COO]-

626.06435

215.8

[M+Na-2H]-

588.02517

218.1

[M]+

567.04995

219.7

[M]-

567.05105

219.7

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

Ibl-302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe