CID 466951

(2s)-2-[[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]amino]-n-isobutyl-3-phenyl-propanamide

Structural Information

Molecular Formula
C31H43N5O6
SMILES
CC(C)CNC(=O)[C@H](CC1=CC=CC=C1)NCC([C@@H]2CC3=CC=C(C=C3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C31H43N5O6/c1-20(2)18-34-30(40)25(16-21-7-4-3-5-8-21)33-19-27(37)24-15-22-10-12-23(13-11-22)42-14-6-9-29(39)35-26(17-28(32)38)31(41)36-24/h3-5,7-8,10-13,20,24-27,33,37H,6,9,14-19H2,1-2H3,(H2,32,38)(H,34,40)(H,35,39)(H,36,41)/t24-,25-,26-,27?/m0/s1
InChIKey
MRLPBRJQZNZXLV-QPWGPPCNSA-N
Compound name
(2S)-2-[[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]amino]-N-(2-methylpropyl)-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.32135 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.32863 242.9
[M+Na]+ 604.31057 233.2
[M-H]- 580.31407 221.3
[M+NH4]+ 599.35517 240.5
[M+K]+ 620.28451 236.1
[M+H-H2O]+ 564.31861 242.7
[M+HCOO]- 626.31955 232.3
[M+CH3COO]- 640.33520 256.3
[M+Na-2H]- 602.29602 257.1
[M]+ 581.32080 238.8
[M]- 581.32190 238.8
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.