PubChemLite - 1206524-85-7 (C29H38N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)O)OC3=NC4=C(C=CC(=C4)OC)N=C3CCCCC[C@@H]5C[C@H]5OC(=O)N1

InChI

InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1

InChIKey

IVROMYPOGKZNLP-FDOFPDFBSA-N

Compound name

(1R,18R,20R,24S,27S)-24-tert-butyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid

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]+	555.28133	235.5
[M+Na]+	577.26327	240.4
[M-H]-	553.26677	233.9
[M+NH4]+	572.30787	229.6
[M+K]+	593.23721	237.7
[M+H-H2O]+	537.27131	232.5
[M+HCOO]-	599.27225	231.3
[M+CH3COO]-	613.28790	236.7
[M+Na-2H]-	575.24872	231.2
[M]+	554.27350	234.3
[M]-	554.27460	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.28133

235.5

[M+Na]+

577.26327

240.4

[M-H]-

553.26677

233.9

[M+NH4]+

572.30787

229.6

[M+K]+

593.23721

237.7

[M+H-H2O]+

537.27131

232.5

[M+HCOO]-

599.27225

231.3

[M+CH3COO]-

613.28790

236.7

[M+Na-2H]-

575.24872

231.2

[M]+

554.27350

234.3

[M]-

554.27460

234.3

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

1206524-85-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe