CID 444480

Macrocyclic peptidomimetic inhibitor 4

Structural Information

Molecular Formula
C28H43N5O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H]([C@@H]2CC3=CC=C(C=C3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C28H43N5O6/c1-28(2,3)32-27(38)22-7-4-5-13-33(22)17-23(34)20-15-18-9-11-19(12-10-18)39-14-6-8-25(36)30-21(16-24(29)35)26(37)31-20/h9-12,20-23,34H,4-8,13-17H2,1-3H3,(H2,29,35)(H,30,36)(H,31,37)(H,32,38)/t20-,21-,22-,23+/m0/s1
InChIKey
GHEDXAXQQMZPLE-CWBXHPNXSA-N
Compound name
(2S)-1-[(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl]-N-tert-butylpiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

545.32135 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.32863 239.6
[M+Na]+ 568.31057 231.2
[M-H]- 544.31407 216.5
[M+NH4]+ 563.35517 238.0
[M+K]+ 584.28451 233.4
[M+H-H2O]+ 528.31861 239.8
[M+HCOO]- 590.31955 224.1
[M+CH3COO]- 604.33520 246.9
[M+Na-2H]- 566.29602 241.6
[M]+ 545.32080 232.9
[M]- 545.32190 232.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.