PubChemLite - 923591-06-4 (C30H43N3O7)

Structural Information

Molecular Formula

SMILES

CC1(CCCCC2=C3CN(CC3=CC=C2)C(=O)O[C@@H]4C[C@H](N(C4)C(=O)[C@@H](NC(=O)OC1)C(C)(C)C)C(=O)OC)C

InChI

InChI=1S/C30H43N3O7/c1-29(2,3)24-25(34)33-16-21(14-23(33)26(35)38-6)40-28(37)32-15-20-12-9-11-19(22(20)17-32)10-7-8-13-30(4,5)18-39-27(36)31-24/h9,11-12,21,23-24H,7-8,10,13-18H2,1-6H3,(H,31,36)/t21-,23+,24-/m1/s1

InChIKey

DJKSNZHYAXNOAC-YFNKSVMNSA-N

Compound name

methyl (1R,21S,24S)-21-tert-butyl-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-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]+	558.31738	232.4
[M+Na]+	580.29932	234.8
[M-H]-	556.30282	230.7
[M+NH4]+	575.34392	236.1
[M+K]+	596.27326	234.6
[M+H-H2O]+	540.30736	231.4
[M+HCOO]-	602.30830	229.5
[M+CH3COO]-	616.32395	243.9
[M+Na-2H]-	578.28477	226.3
[M]+	557.30955	229.5
[M]-	557.31065	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.31738

232.4

[M+Na]+

580.29932

234.8

[M-H]-

556.30282

230.7

[M+NH4]+

575.34392

236.1

[M+K]+

596.27326

234.6

[M+H-H2O]+

540.30736

231.4

[M+HCOO]-

602.30830

229.5

[M+CH3COO]-

616.32395

243.9

[M+Na-2H]-

578.28477

226.3

[M]+

557.30955

229.5

[M]-

557.31065

229.5

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

923591-06-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe