CID 15953962

[4-((2s,3r)-2-[(tert-butoxycarbonyl)amino]-3-hydroxy-4-{[(8s,11s)-8-[(1s)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}butyl)phenoxy]acetic acid

Structural Information

Molecular Formula
C35H50N4O9
SMILES
CC[C@H](C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC[C@H]([C@H](CC3=CC=C(C=C3)OCC(=O)O)NC(=O)OC(C)(C)C)O)C=C2
InChI
InChI=1S/C35H50N4O9/c1-6-22(2)31-33(44)36-16-7-17-46-25-12-8-24(9-13-25)19-28(32(43)39-31)37-20-29(40)27(38-34(45)48-35(3,4)5)18-23-10-14-26(15-11-23)47-21-30(41)42/h8-15,22,27-29,31,37,40H,6-7,16-21H2,1-5H3,(H,36,44)(H,38,45)(H,39,43)(H,41,42)/t22-,27-,28-,29+,31-/m0/s1
InChIKey
BRRGWOCALZIYAV-DEMDXTDYSA-N
Compound name
2-[4-[(2S,3R)-4-[[(8S,11S)-8-[(2S)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.3578 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.36508 261.1
[M+Na]+ 693.34702 263.6
[M-H]- 669.35052 254.3
[M+NH4]+ 688.39162 259.9
[M+K]+ 709.32096 247.2
[M+H-H2O]+ 653.35506 236.9
[M+HCOO]- 715.35600 261.3
[M+CH3COO]- 729.37165 264.5
[M+Na-2H]- 691.33247 268.7
[M]+ 670.35725 277.3
[M]- 670.35835 277.3
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.