CID 468053

Chembl305289

Structural Information

Molecular Formula
C37H47N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C[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/C37H47N5O7/c1-37(2,3)41-36(47)30-10-6-15-42(30)22-31(43)28-18-23-11-13-26(14-12-23)48-16-7-17-49-32-20-25-9-5-4-8-24(25)19-27(32)34(45)40-29(21-33(38)44)35(46)39-28/h4-5,8-9,11-14,19-20,28-31,43H,6-7,10,15-18,21-22H2,1-3H3,(H2,38,44)(H,39,46)(H,40,45)(H,41,47)/t28-,29-,30-,31+/m0/s1
InChIKey
CEMSZICGXBUJDS-XHPANXIASA-N
Compound name
(2S)-1-[(2R)-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-hydroxyethyl]-N-tert-butylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.34753 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.35481 260.3
[M+Na]+ 696.33675 263.7
[M-H]- 672.34025 252.9
[M+NH4]+ 691.38135 259.6
[M+K]+ 712.31069 252.9
[M+H-H2O]+ 656.34479 239.1
[M+HCOO]- 718.34573 260.9
[M+CH3COO]- 732.36138 263.9
[M+Na-2H]- 694.32220 261.6
[M]+ 673.34698 275.5
[M]- 673.34808 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.