CID 503817

(2s)-2-[[(2s)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[(3s,6s)-6-isopropyl-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]-3-oxo-propyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C43H55FN6O8
SMILES
CC(C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC(=O)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)F)NC(=O)C)O)C=C2
InChI
InChI=1S/C43H55FN6O8/c1-25(2)36-41(55)45-20-9-21-58-32-18-14-30(15-19-32)24-35(40(54)49-36)48-43(57)38(52)33(22-28-10-7-6-8-11-28)47-42(56)37(26(3)4)50-39(53)34(46-27(5)51)23-29-12-16-31(44)17-13-29/h6-8,10-19,25-26,33-38,52H,9,20-24H2,1-5H3,(H,45,55)(H,46,51)(H,47,56)(H,48,57)(H,49,54)(H,50,53)/t33-,34-,35-,36-,37-,38+/m0/s1
InChIKey
JIPBSVRSUHAWGG-RHIIWVEJSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-N-[(2S,3R)-4-[[(8S,11S)-7,10-dioxo-8-propan-2-yl-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

802.40656 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.41384 276.9
[M+Na]+ 825.39578 278.9
[M-H]- 801.39928 274.2
[M+NH4]+ 820.44038 277.4
[M+K]+ 841.36972 263.4
[M+H-H2O]+ 785.40382 250.5
[M+HCOO]- 847.40476 278.1
[M+CH3COO]- 861.42041 280.7
[M+Na-2H]- 823.38123 292.8
[M]+ 802.40601 308.9
[M]- 802.40711 308.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.