PubChemLite - 186180-83-6 (C26H31ClN4O4S)

Structural Information

Molecular Formula

SMILES

CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)S(=O)(=O)N3CCCCC3)N(CC4=NC=CN4)C5=CC=C(C=C5)Cl)O)C

InChI

InChI=1S/C26H31ClN4O4S/c1-26(2)25(32)24(31(17-23-28-12-13-29-23)19-8-6-18(27)7-9-19)21-16-20(10-11-22(21)35-26)36(33,34)30-14-4-3-5-15-30/h6-13,16,24-25,32H,3-5,14-15,17H2,1-2H3,(H,28,29)/t24-,25+/m1/s1

InChIKey

RZHDQAKIFAATRF-RPBOFIJWSA-N

Compound name

(3S,4R)-4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-2,2-dimethyl-6-piperidin-1-ylsulfonyl-3,4-dihydrochromen-3-ol

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]+	531.18278	221.6
[M+Na]+	553.16472	226.6
[M-H]-	529.16822	229.6
[M+NH4]+	548.20932	226.2
[M+K]+	569.13866	221.4
[M+H-H2O]+	513.17276	211.8
[M+HCOO]-	575.17370	222.0
[M+CH3COO]-	589.18935	226.9
[M+Na-2H]-	551.15017	220.9
[M]+	530.17495	222.2
[M]-	530.17605	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.18278

221.6

[M+Na]+

553.16472

226.6

[M-H]-

529.16822

229.6

[M+NH4]+

548.20932

226.2

[M+K]+

569.13866

221.4

[M+H-H2O]+

513.17276

211.8

[M+HCOO]-

575.17370

222.0

[M+CH3COO]-

589.18935

226.9

[M+Na-2H]-

551.15017

220.9

[M]+

530.17495

222.2

[M]-

530.17605

222.2

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

186180-83-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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