CID 466957

2-[(3s,6s)-3-[(1r)-2-[[2-(tert-butylamino)-2-oxo-ethyl]-isobutyl-amino]-1-hydroxy-ethyl]-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-6-yl]acetamide

Structural Information

Molecular Formula
C28H45N5O6
SMILES
CC(C)CN(C[C@H]([C@@H]1CC2=CC=C(C=C2)OCCCC(=O)N[C@H](C(=O)N1)CC(=O)N)O)CC(=O)NC(C)(C)C
InChI
InChI=1S/C28H45N5O6/c1-18(2)15-33(17-26(37)32-28(3,4)5)16-23(34)21-13-19-8-10-20(11-9-19)39-12-6-7-25(36)30-22(14-24(29)35)27(38)31-21/h8-11,18,21-23,34H,6-7,12-17H2,1-5H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,37)/t21-,22-,23+/m0/s1
InChIKey
XXSZGYPYPIZDBI-RJGXRXQPSA-N
Compound name
2-[(8S,11S)-11-[(1R)-2-[[2-(tert-butylamino)-2-oxoethyl]-(2-methylpropyl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.337 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.34428 252.3
[M+Na]+ 570.32622 243.8
[M-H]- 546.32972 228.9
[M+NH4]+ 565.37082 252.4
[M+K]+ 586.30016 247.7
[M+H-H2O]+ 530.33426 254.1
[M+HCOO]- 592.33520 240.8
[M+CH3COO]- 606.35085 253.2
[M+Na-2H]- 568.31167 254.8
[M]+ 547.33645 250.4
[M]- 547.33755 250.4
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.