PubChemLite - Chembl554982 (C37H32N2O12)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)C2=C(C3=C(CCC4=C3C(=C5C(=C4OC)C(=O)C6=C(C(=C(C=C6C5=O)OC(=O)C)C)OC(=O)C)OC(=O)C)C=C2C=N1)OC(=O)C

InChI

InChI=1S/C37H32N2O12/c1-8-11-39-37(46)26-21(14-38-39)12-20-9-10-22-27(25(20)35(26)50-18(5)42)36(51-19(6)43)29-30(34(22)47-7)32(45)28-23(31(29)44)13-24(48-16(3)40)15(2)33(28)49-17(4)41/h12-14H,8-11H2,1-7H3

InChIKey

RPVDOAQYZYDAAL-UHFFFAOYSA-N

Compound name

(3,19,26-triacetyloxy-15-methoxy-20-methyl-5,17,24-trioxo-6-propyl-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]+	697.20278	258.8
[M+Na]+	719.18472	263.7
[M-H]-	695.18822	262.9
[M+NH4]+	714.22932	258.1
[M+K]+	735.15866	265.1
[M+H-H2O]+	679.19276	245.5
[M+HCOO]-	741.19370	262.4
[M+CH3COO]-	755.20935	289.0
[M+Na-2H]-	717.17017	255.0
[M]+	696.19495	272.2
[M]-	696.19605	272.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.20278

258.8

[M+Na]+

719.18472

263.7

[M-H]-

695.18822

262.9

[M+NH4]+

714.22932

258.1

[M+K]+

735.15866

265.1

[M+H-H2O]+

679.19276

245.5

[M+HCOO]-

741.19370

262.4

[M+CH3COO]-

755.20935

289.0

[M+Na-2H]-

717.17017

255.0

[M]+

696.19495

272.2

[M]-

696.19605

272.2

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

Chembl554982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe