CID 10651440

(2r,3s,11's,8's)-3-[[(3-methylphenyl)carbonyl]amino]-4-phenyl-1-[[7',10'-dioxo-8'-(1-methylpropyl)-2'-oxa-6',9'-diazabicyclo[11.2.2]heptadeca-13',15',16'-trien-11-yl]amino]-butan-2-ol

Structural Information

Molecular Formula
C36H46N4O5
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=CC=C3)NC(=O)C4=CC=CC(=C4)C)O)C=C2
InChI
InChI=1S/C36H46N4O5/c1-4-25(3)33-36(44)37-18-9-19-45-29-16-14-27(15-17-29)22-31(35(43)40-33)38-23-32(41)30(21-26-11-6-5-7-12-26)39-34(42)28-13-8-10-24(2)20-28/h5-8,10-17,20,25,30-33,38,41H,4,9,18-19,21-23H2,1-3H3,(H,37,44)(H,39,42)(H,40,43)/t25-,30-,31-,32+,33-/m0/s1
InChIKey
CCJQIKDICHANAW-UWFZMRQDSA-N
Compound name
N-[(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-1-phenylbutan-2-yl]-3-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.3468 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.35408 245.6
[M+Na]+ 637.33602 236.0
[M-H]- 613.33952 227.3
[M+NH4]+ 632.38062 242.1
[M+K]+ 653.30996 237.2
[M+H-H2O]+ 597.34406 243.0
[M+HCOO]- 659.34500 234.8
[M+CH3COO]- 673.36065 239.3
[M+Na-2H]- 635.32147 247.3
[M]+ 614.34625 241.6
[M]- 614.34735 241.6
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.