CID 466962

2-[(3s,6s)-3-[(1r)-2-[benzyl-[2-(tert-butylamino)-2-oxo-ethyl]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
C31H43N5O6
SMILES
CC(C)(C)NC(=O)CN(CC1=CC=CC=C1)C[C@H]([C@@H]2CC3=CC=C(C=C3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C31H43N5O6/c1-31(2,3)35-29(40)20-36(18-22-8-5-4-6-9-22)19-26(37)24-16-21-11-13-23(14-12-21)42-15-7-10-28(39)33-25(17-27(32)38)30(41)34-24/h4-6,8-9,11-14,24-26,37H,7,10,15-20H2,1-3H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)/t24-,25-,26+/m0/s1
InChIKey
XKESIIFKQLAQEQ-KKUQBAQOSA-N
Compound name
2-[(8S,11S)-11-[(1R)-2-[benzyl-[2-(tert-butylamino)-2-oxoethyl]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

581.32135 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.32863 246.2
[M+Na]+ 604.31057 237.4
[M-H]- 580.31407 225.9
[M+NH4]+ 599.35517 244.6
[M+K]+ 620.28451 240.8
[M+H-H2O]+ 564.31861 246.2
[M+HCOO]- 626.31955 236.3
[M+CH3COO]- 640.33520 256.8
[M+Na-2H]- 602.29602 259.5
[M]+ 581.32080 243.6
[M]- 581.32190 243.6
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.