CID 15953963

[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 methyl ester

Structural Information

Molecular Formula
C36H52N4O9
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)OC)NC(=O)OC(C)(C)C)O)C=C2
InChI
InChI=1S/C36H52N4O9/c1-7-23(2)32-34(44)37-17-8-18-47-26-13-9-25(10-14-26)20-29(33(43)40-32)38-21-30(41)28(39-35(45)49-36(3,4)5)19-24-11-15-27(16-12-24)48-22-31(42)46-6/h9-16,23,28-30,32,38,41H,7-8,17-22H2,1-6H3,(H,37,44)(H,39,45)(H,40,43)/t23-,28-,29-,30+,32-/m0/s1
InChIKey
ZOILZJBYDZXOBK-OJNRXHMHSA-N
Compound name
methyl 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]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.3734 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.38068 265.7
[M+Na]+ 707.36262 268.3
[M-H]- 683.36612 259.0
[M+NH4]+ 702.40722 264.5
[M+K]+ 723.33656 251.2
[M+H-H2O]+ 667.37066 241.4
[M+HCOO]- 729.37160 265.8
[M+CH3COO]- 743.38725 269.9
[M+Na-2H]- 705.34807 273.1
[M]+ 684.37285 282.0
[M]- 684.37395 282.0
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.