PubChemLite - Kt 5823 (C29H25N3O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC

InChI

InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1

InChIKey

QTYMDECKVKSGSM-YMUMJAELSA-N

Compound name

methyl (15S,16R,18R)-16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

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]+	496.18668	214.6
[M+Na]+	518.16862	228.6
[M-H]-	494.17212	224.5
[M+NH4]+	513.21322	234.4
[M+K]+	534.14256	222.6
[M+H-H2O]+	478.17666	208.7
[M+HCOO]-	540.17760	226.4
[M+CH3COO]-	554.19325	224.4
[M+Na-2H]-	516.15407	213.2
[M]+	495.17885	226.3
[M]-	495.17995	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.18668

214.6

[M+Na]+

518.16862

228.6

[M-H]-

494.17212

224.5

[M+NH4]+

513.21322

234.4

[M+K]+

534.14256

222.6

[M+H-H2O]+

478.17666

208.7

[M+HCOO]-

540.17760

226.4

[M+CH3COO]-

554.19325

224.4

[M+Na-2H]-

516.15407

213.2

[M]+

495.17885

226.3

[M]-

495.17995

226.3

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

Kt 5823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe