PubChemLite - Chembl4167757 (C26H28N2O5)

Structural Information

Molecular Formula

SMILES

CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)N(CC4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC

InChI

InChI=1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3/t19-,23+,24-,26+/m1/s1

InChIKey

MNZZTIOCKJEHEP-XVZHEKKHSA-N

Compound name

(1S,13S,16S,18S)-12-[2-(4-hydroxyphenyl)ethyl]-18-methoxy-15-methyl-5,7-dioxa-12,15-diazapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-14-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]+	449.20711	206.8
[M+Na]+	471.18905	214.0
[M-H]-	447.19255	214.6
[M+NH4]+	466.23365	218.6
[M+K]+	487.16299	210.2
[M+H-H2O]+	431.19709	197.6
[M+HCOO]-	493.19803	214.9
[M+CH3COO]-	507.21368	214.6
[M+Na-2H]-	469.17450	204.6
[M]+	448.19928	208.8
[M]-	448.20038	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.20711

206.8

[M+Na]+

471.18905

214.0

[M-H]-

447.19255

214.6

[M+NH4]+

466.23365

218.6

[M+K]+

487.16299

210.2

[M+H-H2O]+

431.19709

197.6

[M+HCOO]-

493.19803

214.9

[M+CH3COO]-

507.21368

214.6

[M+Na-2H]-

469.17450

204.6

[M]+

448.19928

208.8

[M]-

448.20038

208.8

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

Chembl4167757

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe