PubChemLite - 2102316-91-4 (C42H54N4O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2C3CCCCC3N=C2C4=CC(=CC(=C4O)C5=NC6CCCCC6N5S(=O)(=O)C7=C(C=C(C=C7C)C)C)C(C)(C)C)C

InChI

InChI=1S/C42H54N4O5S2/c1-24-18-26(3)38(27(4)19-24)52(48,49)45-35-16-12-10-14-33(35)43-40(45)31-22-30(42(7,8)9)23-32(37(31)47)41-44-34-15-11-13-17-36(34)46(41)53(50,51)39-28(5)20-25(2)21-29(39)6/h18-23,33-36,47H,10-17H2,1-9H3

InChIKey

PHCBOQYGQGLYIL-UHFFFAOYSA-N

Compound name

4-tert-butyl-2,6-bis[1-(2,4,6-trimethylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-yl]phenol

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]+	759.36088	280.9
[M+Na]+	781.34282	284.6
[M-H]-	757.34632	290.5
[M+NH4]+	776.38742	277.8
[M+K]+	797.31676	278.9
[M+H-H2O]+	741.35086	273.8
[M+HCOO]-	803.35180	273.4
[M+CH3COO]-	817.36745	286.6
[M+Na-2H]-	779.32827	273.6
[M]+	758.35305	284.1
[M]-	758.35415	284.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.36088

280.9

[M+Na]+

781.34282

284.6

[M-H]-

757.34632

290.5

[M+NH4]+

776.38742

277.8

[M+K]+

797.31676

278.9

[M+H-H2O]+

741.35086

273.8

[M+HCOO]-

803.35180

273.4

[M+CH3COO]-

817.36745

286.6

[M+Na-2H]-

779.32827

273.6

[M]+

758.35305

284.1

[M]-

758.35415

284.1

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

2102316-91-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe