PubChemLite - 21411-53-0 (C28H35N3O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C=CC(=O)NCC=CC(=C[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)C

InChI

InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/t19-,20-,26-/m1/s1

InChIKey

DAIKHDNSXMZDCU-XMERXJNXSA-N

Compound name

(10R,11R,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone

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]+	526.25478	221.4
[M+Na]+	548.23672	226.8
[M-H]-	524.24022	223.0
[M+NH4]+	543.28132	222.3
[M+K]+	564.21066	225.4
[M+H-H2O]+	508.24476	220.2
[M+HCOO]-	570.24570	226.1
[M+CH3COO]-	584.26135	234.0
[M+Na-2H]-	546.22217	212.8
[M]+	525.24695	218.2
[M]-	525.24805	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.25478

221.4

[M+Na]+

548.23672

226.8

[M-H]-

524.24022

223.0

[M+NH4]+

543.28132

222.3

[M+K]+

564.21066

225.4

[M+H-H2O]+

508.24476

220.2

[M+HCOO]-

570.24570

226.1

[M+CH3COO]-

584.26135

234.0

[M+Na-2H]-

546.22217

212.8

[M]+

525.24695

218.2

[M]-

525.24805

218.2

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

21411-53-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe