PubChemLite - 2-chloro-11-(4-(2-mandeloyloxyethyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin bis(maleate) (C28H29ClN2O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C(C2=CC=CC=C2)O)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl

InChI

InChI=1S/C28H29ClN2O3S/c29-22-10-11-26-23(19-22)24(18-21-8-4-5-9-25(21)35-26)31-14-12-30(13-15-31)16-17-34-28(33)27(32)20-6-2-1-3-7-20/h1-11,19,24,27,32H,12-18H2

InChIKey

DSGMUBCMUORZRU-UHFFFAOYSA-N

Compound name

2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate

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]+	509.16603	218.0
[M+Na]+	531.14797	221.3
[M-H]-	507.15147	224.0
[M+NH4]+	526.19257	223.4
[M+K]+	547.12191	218.9
[M+H-H2O]+	491.15601	208.4
[M+HCOO]-	553.15695	218.7
[M+CH3COO]-	567.17260	222.6
[M+Na-2H]-	529.13342	216.3
[M]+	508.15820	215.7
[M]-	508.15930	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.16603

218.0

[M+Na]+

531.14797

221.3

[M-H]-

507.15147

224.0

[M+NH4]+

526.19257

223.4

[M+K]+

547.12191

218.9

[M+H-H2O]+

491.15601

208.4

[M+HCOO]-

553.15695

218.7

[M+CH3COO]-

567.17260

222.6

[M+Na-2H]-

529.13342

216.3

[M]+

508.15820

215.7

[M]-

508.15930

215.7

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

2-chloro-11-(4-(2-mandeloyloxyethyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin bis(maleate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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