PubChemLite - Chembl540407 (C40H30N2O12)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1OC(=O)C)C(=O)C3=C(C4=C(C5=C(CC4)C=C6C=NN(C(=O)C6=C5OC(=O)C)C7=CC=CC=C7)C(=C3C2=O)OC(=O)C)OC)OC(=O)C

InChI

InChI=1S/C40H30N2O12/c1-17-27(51-18(2)43)15-26-31(36(17)52-19(3)44)35(48)33-32(34(26)47)39(54-21(5)46)30-25(37(33)50-6)13-12-22-14-23-16-41-42(24-10-8-7-9-11-24)40(49)29(23)38(28(22)30)53-20(4)45/h7-11,14-16H,12-13H2,1-6H3

InChIKey

XOSHMBQZBIOKSJ-UHFFFAOYSA-N

Compound name

(3,19,26-triacetyloxy-15-methoxy-20-methyl-5,17,24-trioxo-6-phenyl-6,7-diazahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaen-21-yl) acetate

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]+	731.18718	266.5
[M+Na]+	753.16912	270.3
[M-H]-	729.17262	273.3
[M+NH4]+	748.21372	263.3
[M+K]+	769.14306	272.0
[M+H-H2O]+	713.17716	250.7
[M+HCOO]-	775.17810	269.8
[M+CH3COO]-	789.19375	293.2
[M+Na-2H]-	751.15457	275.2
[M]+	730.17935	277.5
[M]-	730.18045	277.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.18718

266.5

[M+Na]+

753.16912

270.3

[M-H]-

729.17262

273.3

[M+NH4]+

748.21372

263.3

[M+K]+

769.14306

272.0

[M+H-H2O]+

713.17716

250.7

[M+HCOO]-

775.17810

269.8

[M+CH3COO]-

789.19375

293.2

[M+Na-2H]-

751.15457

275.2

[M]+

730.17935

277.5

[M]-

730.18045

277.5

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

Chembl540407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe