CID 468996

Chembl302486

Structural Information

Molecular Formula
C36H45N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H]([C@@H]2CC3=CC=C(C=C3)OCCOC4=CC5=CC=CC=C5C=C4C(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C36H45N5O7/c1-36(2,3)40-35(46)29-9-6-14-41(29)21-30(42)27-17-22-10-12-25(13-11-22)47-15-16-48-31-19-24-8-5-4-7-23(24)18-26(31)33(44)39-28(20-32(37)43)34(45)38-27/h4-5,7-8,10-13,18-19,27-30,42H,6,9,14-17,20-21H2,1-3H3,(H2,37,43)(H,38,45)(H,39,44)(H,40,46)/t27-,28-,29-,30+/m0/s1
InChIKey
GGHCDVBZSIKOJD-GCXHJFECSA-N
Compound name
(2S)-1-[(2R)-2-[(18S,21S)-18-(2-amino-2-oxoethyl)-16,19-dioxo-2,5-dioxa-17,20-diazatetracyclo[21.2.2.06,15.08,13]heptacosa-1(26),6,8,10,12,14,23(27),24-octaen-21-yl]-2-hydroxyethyl]-N-tert-butylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.3319 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.33918 258.9
[M+Na]+ 682.32112 262.4
[M-H]- 658.32462 251.4
[M+NH4]+ 677.36572 258.2
[M+K]+ 698.29506 251.4
[M+H-H2O]+ 642.32916 237.7
[M+HCOO]- 704.33010 259.5
[M+CH3COO]- 718.34575 262.6
[M+Na-2H]- 680.30657 260.5
[M]+ 659.33135 274.3
[M]- 659.33245 274.3
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.