PubChemLite - Azd5991 (C35H34ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NN1C)CSCC3=NN(C(=C3)CSC4=CC5=CC=CC=C5C(=C4)OCCCC6=C(N(C7=C6C=CC(=C27)Cl)C)C(=O)O)C

InChI

InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)

InChIKey

KBQCEQAXHPIRTF-UHFFFAOYSA-N

Compound name

17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-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]+	672.18642	242.9
[M+Na]+	694.16836	259.2
[M+NH4]+	689.21296	250.0
[M+K]+	710.14230	251.8
[M-H]-	670.17186	248.0
[M+Na-2H]-	692.15381	243.1
[M]+	671.17859	247.9
[M]-	671.17969	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.18642

242.9

[M+Na]+

694.16836

259.2

[M+NH4]+

689.21296

250.0

[M+K]+

710.14230

251.8

[M-H]-

670.17186

248.0

[M+Na-2H]-

692.15381

243.1

[M]+

671.17859

247.9

[M]-

671.17969

247.9

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

Azd5991

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe