PubChemLite - 461054-93-3 (C26H35N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H](NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC

InChI

InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1

InChIKey

NXNRAECHCJZNRF-JBACZVJFSA-N

Compound name

tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate

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]+	470.26494	216.1
[M+Na]+	492.24688	224.9
[M+NH4]+	487.29148	219.4
[M+K]+	508.22082	222.6
[M-H]-	468.25038	213.8
[M+Na-2H]-	490.23233	213.0
[M]+	469.25711	216.3
[M]-	469.25821	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.26494

216.1

[M+Na]+

492.24688

224.9

[M+NH4]+

487.29148

219.4

[M+K]+

508.22082

222.6

[M-H]-

468.25038

213.8

[M+Na-2H]-

490.23233

213.0

[M]+

469.25711

216.3

[M]-

469.25821

216.3

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

461054-93-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe