CID 466985

(2s)-1-[(2r)-2-[(3s,6s)-6-(2-amino-2-oxo-ethyl)-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]-2-hydroxy-ethyl]-n,n-diisopropyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C29H45N5O6
SMILES
CC(C)N(C(C)C)C(=O)[C@@H]1CCCN1C[C@H]([C@@H]2CC3=CC=C(C=C3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C29H45N5O6/c1-18(2)34(19(3)4)29(39)24-7-5-13-33(24)17-25(35)22-15-20-9-11-21(12-10-20)40-14-6-8-27(37)31-23(16-26(30)36)28(38)32-22/h9-12,18-19,22-25,35H,5-8,13-17H2,1-4H3,(H2,30,36)(H,31,37)(H,32,38)/t22-,23-,24-,25+/m0/s1
InChIKey
JDQSBQAJGDWIQW-OJJQZRKESA-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,N-di(propan-2-yl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.337 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.34428 238.9
[M+Na]+ 582.32622 229.7
[M-H]- 558.32972 217.7
[M+NH4]+ 577.37082 238.9
[M+K]+ 598.30016 233.2
[M+H-H2O]+ 542.33426 240.3
[M+HCOO]- 604.33520 225.4
[M+CH3COO]- 618.35085 252.7
[M+Na-2H]- 580.31167 254.0
[M]+ 559.33645 234.8
[M]- 559.33755 234.8
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.