CID 466946

(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(16),13(17),14-trien-3-yl]-2-hydroxy-ethyl]-n-tert-butyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C27H41N5O6
SMILES
CC(C)(C)NC(=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/C27H41N5O6/c1-27(2,3)31-26(37)21-6-4-12-32(21)16-22(33)19-14-17-8-10-18(11-9-17)38-13-5-7-24(35)29-20(15-23(28)34)25(36)30-19/h8-11,19-22,33H,4-7,12-16H2,1-3H3,(H2,28,34)(H,29,35)(H,30,36)(H,31,37)/t19-,20-,21-,22+/m0/s1
InChIKey
NPWQUBQFCLYMIT-MYGLTJDJSA-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-tert-butylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.30566 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.31294 233.0
[M+Na]+ 554.29488 225.7
[M-H]- 530.29838 211.2
[M+NH4]+ 549.33948 234.0
[M+K]+ 570.26882 228.1
[M+H-H2O]+ 514.30292 235.0
[M+HCOO]- 576.30386 220.3
[M+CH3COO]- 590.31951 243.4
[M+Na-2H]- 552.28033 234.0
[M]+ 531.30511 228.4
[M]- 531.30621 228.4
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.