CID 468050

Chembl137282

Structural Information

Molecular Formula
C37H45N5O8
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H]2CC3=CC=C(C=C3)OCCCOC4=CC5=CC=CC=C5C=C4C(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C37H45N5O8/c1-37(2,3)41-35(47)29-10-6-15-42(29)36(48)32(44)27-18-22-11-13-25(14-12-22)49-16-7-17-50-30-20-24-9-5-4-8-23(24)19-26(30)33(45)40-28(21-31(38)43)34(46)39-27/h4-5,8-9,11-14,19-20,27-29,32,44H,6-7,10,15-18,21H2,1-3H3,(H2,38,43)(H,39,46)(H,40,45)(H,41,47)/t27-,28-,29-,32-/m0/s1
InChIKey
IVHBOUQRQOAGSH-HHIOAARCSA-N
Compound name
(2S)-1-[(2S)-2-[(19S,22S)-19-(2-amino-2-oxoethyl)-17,20-dioxo-2,6-dioxa-18,21-diazatetracyclo[22.2.2.07,16.09,14]octacosa-1(27),7,9,11,13,15,24(28),25-octaen-22-yl]-2-hydroxyacetyl]-N-tert-butylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.32684 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.33412 259.2
[M+Na]+ 710.31606 262.1
[M-H]- 686.31956 252.3
[M+NH4]+ 705.36066 258.5
[M+K]+ 726.29000 251.1
[M+H-H2O]+ 670.32410 237.7
[M+HCOO]- 732.32504 259.8
[M+CH3COO]- 746.34069 262.8
[M+Na-2H]- 708.30151 261.0
[M]+ 687.32629 275.5
[M]- 687.32739 275.5
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.