CID 466950

(2s)-2-[[2-[(3s,6s)-6-(2-amino-2-oxo-ethyl)-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-3-yl]-2-hydroxy-ethyl]amino]-n-isopropyl-3-phenyl-propanamide

Structural Information

Molecular Formula
C30H41N5O6
SMILES
CC(C)NC(=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/C30H41N5O6/c1-19(2)33-29(39)24(16-20-7-4-3-5-8-20)32-18-26(36)23-15-21-10-12-22(13-11-21)41-14-6-9-28(38)34-25(17-27(31)37)30(40)35-23/h3-5,7-8,10-13,19,23-26,32,36H,6,9,14-18H2,1-2H3,(H2,31,37)(H,33,39)(H,34,38)(H,35,40)/t23-,24-,25-,26?/m0/s1
InChIKey
UNZJYFQFWWXIBI-SWFVVNKBSA-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]-3-phenyl-N-propan-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.30566 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.31294 239.1
[M+Na]+ 590.29488 229.8
[M-H]- 566.29838 217.8
[M+NH4]+ 585.33948 237.3
[M+K]+ 606.26882 232.9
[M+H-H2O]+ 550.30292 239.0
[M+HCOO]- 612.30386 228.8
[M+CH3COO]- 626.31951 233.1
[M+Na-2H]- 588.28033 254.5
[M]+ 567.30511 234.8
[M]- 567.30621 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.