CID 15953964

[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 butyl ester

Structural Information

Molecular Formula
C39H58N4O9
SMILES
CCCCOC(=O)COC1=CC=C(C=C1)C[C@@H]([C@@H](CN[C@H]2CC3=CC=C(C=C3)OCCCNC(=O)[C@@H](NC2=O)[C@@H](C)CC)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H58N4O9/c1-7-9-20-50-34(45)25-51-30-17-13-27(14-18-30)22-31(42-38(48)52-39(4,5)6)33(44)24-41-32-23-28-11-15-29(16-12-28)49-21-10-19-40-37(47)35(26(3)8-2)43-36(32)46/h11-18,26,31-33,35,41,44H,7-10,19-25H2,1-6H3,(H,40,47)(H,42,48)(H,43,46)/t26-,31-,32-,33+,35-/m0/s1
InChIKey
KJAQRTUUMMTZEK-WELKSLSLSA-N
Compound name
butyl 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

726.42035 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.42763 273.2
[M+Na]+ 749.40957 275.9
[M-H]- 725.41307 266.6
[M+NH4]+ 744.45417 272.0
[M+K]+ 765.38351 258.4
[M+H-H2O]+ 709.41761 248.7
[M+HCOO]- 771.41855 273.1
[M+CH3COO]- 785.43420 276.9
[M+Na-2H]- 747.39502 280.8
[M]+ 726.41980 289.6
[M]- 726.42090 289.6
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.