PubChemLite - (1r,9s,10z,11r,13s,14s)-14-hydroxy-10-[[(2r,3s,6s)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2h-pyran-2-yl]methoxyimino]-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.02,6.011,13]tetradecane-3,5-dione (C35H34N4O8)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)O[C@H]2C=C[C@H](O[C@@H]2CO/N=C\3/[C@H]4CCN5C(=O)N(C(=O)N5[C@H]4[C@@H]([C@H]6[C@@H]3O6)O)C7=CC=CC=C7)C8=CC=CC=C8

InChI

InChI=1S/C35H34N4O8/c1-43-23-12-14-24(15-13-23)45-27-17-16-26(21-8-4-2-5-9-21)46-28(27)20-44-36-29-25-18-19-37-34(41)38(22-10-6-3-7-11-22)35(42)39(37)30(25)31(40)33-32(29)47-33/h2-17,25-28,30-33,40H,18-20H2,1H3/b36-29-/t25-,26+,27+,28-,30-,31+,32-,33+/m1/s1

InChIKey

JMHXWPSJVFXBGB-MHWGFBSGSA-N

Compound name

(1R,9S,10Z,11R,13S,14S)-14-hydroxy-10-[[(2R,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxyimino]-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.02,6.011,13]tetradecane-3,5-dione

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]+	639.24498	254.6
[M+Na]+	661.22692	271.6
[M+NH4]+	656.27152	260.0
[M+K]+	677.20086	266.5
[M-H]-	637.23042	272.0
[M+Na-2H]-	659.21237	260.6
[M]+	638.23715	263.1
[M]-	638.23825	263.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.24498

254.6

[M+Na]+

661.22692

271.6

[M+NH4]+

656.27152

260.0

[M+K]+

677.20086

266.5

[M-H]-

637.23042

272.0

[M+Na-2H]-

659.21237

260.6

[M]+

638.23715

263.1

[M]-

638.23825

263.1

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

(1r,9s,10z,11r,13s,14s)-14-hydroxy-10-[[(2r,3s,6s)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2h-pyran-2-yl]methoxyimino]-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.02,6.011,13]tetradecane-3,5-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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