CID 466945

(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]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C23H33N5O6
SMILES
C1C[C@H](N(C1)C[C@H]([C@@H]2CC3=CC=C(C=C3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O)C(=O)N
InChI
InChI=1S/C23H33N5O6/c24-20(30)12-17-23(33)27-16(19(29)13-28-9-1-3-18(28)22(25)32)11-14-5-7-15(8-6-14)34-10-2-4-21(31)26-17/h5-8,16-19,29H,1-4,9-13H2,(H2,24,30)(H2,25,32)(H,26,31)(H,27,33)/t16-,17-,18-,19+/m0/s1
InChIKey
AWYRSDOPVOSWTG-CADBVGFASA-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]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.24307 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.25035 213.1
[M+Na]+ 498.23229 207.4
[M-H]- 474.23579 191.6
[M+NH4]+ 493.27689 215.9
[M+K]+ 514.20623 209.4
[M+H-H2O]+ 458.24033 214.5
[M+HCOO]- 520.24127 202.8
[M+CH3COO]- 534.25692 209.7
[M+Na-2H]- 496.21774 213.7
[M]+ 475.24252 207.3
[M]- 475.24362 207.3
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.