PubChemLite - 1431329-07-5 (C43H52N2O7)

Structural Information

Molecular Formula

SMILES

CC1(OC[C@](O1)(COCC2=CC=CC=C2)[C@H]([C@@H]([C@H](C(=O)N3CCN(CC3)C)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C

InChI

InChI=1S/C43H52N2O7/c1-42(2)51-33-43(52-42,32-47-28-34-16-8-4-9-17-34)40(50-31-37-22-14-7-15-23-37)38(48-29-35-18-10-5-11-19-35)39(49-30-36-20-12-6-13-21-36)41(46)45-26-24-44(3)25-27-45/h4-23,38-40H,24-33H2,1-3H3/t38-,39-,40+,43-/m1/s1

InChIKey

LYRPWVSAVZDOSZ-ATYYCYAHSA-N

Compound name

(2R,3S,4S)-4-[(4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)butan-1-one

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]+	709.38472	268.1
[M+Na]+	731.36666	262.8
[M-H]-	707.37016	280.6
[M+NH4]+	726.41126	262.4
[M+K]+	747.34060	263.1
[M+H-H2O]+	691.37470	251.7
[M+HCOO]-	753.37564	273.1
[M+CH3COO]-	767.39129	273.4
[M+Na-2H]-	729.35211	260.5
[M]+	708.37689	268.5
[M]-	708.37799	268.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.38472

268.1

[M+Na]+

731.36666

262.8

[M-H]-

707.37016

280.6

[M+NH4]+

726.41126

262.4

[M+K]+

747.34060

263.1

[M+H-H2O]+

691.37470

251.7

[M+HCOO]-

753.37564

273.1

[M+CH3COO]-

767.39129

273.4

[M+Na-2H]-

729.35211

260.5

[M]+

708.37689

268.5

[M]-

708.37799

268.5

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

1431329-07-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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