PubChemLite - 132418-51-0 (C33H37ClN6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=C(C=C(C=C5)C(C)(C)C)C(C)(C)C)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C33H37ClN6S2/c1-19-37-38-27-17-35-29(21-10-8-9-11-24(21)34)28-22-14-15-39(18-26(22)42-30(28)40(19)27)31(41)36-25-13-12-20(32(2,3)4)16-23(25)33(5,6)7/h8-13,16H,14-15,17-18H2,1-7H3,(H,36,41)

InChIKey

MTSLJHGZRSKCIR-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-N-(2,4-ditert-butylphenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

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]+	617.22823	255.6
[M+Na]+	639.21017	265.7
[M-H]-	615.21367	263.6
[M+NH4]+	634.25477	260.7
[M+K]+	655.18411	261.0
[M+H-H2O]+	599.21821	246.8
[M+HCOO]-	661.21915	252.2
[M+CH3COO]-	675.23480	259.9
[M+Na-2H]-	637.19562	251.2
[M]+	616.22040	260.1
[M]-	616.22150	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.22823

255.6

[M+Na]+

639.21017

265.7

[M-H]-

615.21367

263.6

[M+NH4]+

634.25477

260.7

[M+K]+

655.18411

261.0

[M+H-H2O]+

599.21821

246.8

[M+HCOO]-

661.21915

252.2

[M+CH3COO]-

675.23480

259.9

[M+Na-2H]-

637.19562

251.2

[M]+

616.22040

260.1

[M]-

616.22150

260.1

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

132418-51-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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