CID 468997

Chembl304369

Structural Information

Molecular Formula
C38H49N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H]([C@@H]2CC3=CC=C(C=C3)OCCCCOC4=CC5=CC=CC=C5C=C4C(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C38H49N5O7/c1-38(2,3)42-37(48)31-11-8-16-43(31)23-32(44)29-19-24-12-14-27(15-13-24)49-17-6-7-18-50-33-21-26-10-5-4-9-25(26)20-28(33)35(46)41-30(22-34(39)45)36(47)40-29/h4-5,9-10,12-15,20-21,29-32,44H,6-8,11,16-19,22-23H2,1-3H3,(H2,39,45)(H,40,47)(H,41,46)(H,42,48)/t29-,30-,31-,32+/m0/s1
InChIKey
OWYWHGKNWSVKDF-RTNMLALUSA-N
Compound name
(2S)-1-[(2R)-2-[(20S,23S)-20-(2-amino-2-oxoethyl)-18,21-dioxo-2,7-dioxa-19,22-diazatetracyclo[23.2.2.08,17.010,15]nonacosa-1(28),8,10,12,14,16,25(29),26-octaen-23-yl]-2-hydroxyethyl]-N-tert-butylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.3632 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.37048 261.8
[M+Na]+ 710.35242 265.1
[M-H]- 686.35592 254.4
[M+NH4]+ 705.39702 261.0
[M+K]+ 726.32636 254.4
[M+H-H2O]+ 670.36046 240.5
[M+HCOO]- 732.36140 262.3
[M+CH3COO]- 746.37705 265.2
[M+Na-2H]- 708.33787 262.8
[M]+ 687.36265 276.8
[M]- 687.36375 276.8
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.