CID 503821

(2s)-2-[[(2s)-2-acetamido-3-(1h-imidazol-4-yl)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
C40H54N8O8
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=CN=CN4)NC(=O)C)O)C=C2
InChI
InChI=1S/C40H54N8O8/c1-23(2)33-38(53)42-16-9-17-56-29-14-12-27(13-15-29)19-31(36(51)47-33)46-40(55)35(50)30(18-26-10-7-6-8-11-26)45-39(54)34(24(3)4)48-37(52)32(44-25(5)49)20-28-21-41-22-43-28/h6-8,10-15,21-24,30-35,50H,9,16-20H2,1-5H3,(H,41,43)(H,42,53)(H,44,49)(H,45,54)(H,46,55)(H,47,51)(H,48,52)/t30-,31-,32-,33-,34-,35+/m0/s1
InChIKey
RCIIRFNVEONHOH-ULWXFTFZSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)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

774.40643 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.41371 264.3
[M+Na]+ 797.39565 265.4
[M-H]- 773.39915 258.8
[M+NH4]+ 792.44025 263.7
[M+K]+ 813.36959 252.8
[M+H-H2O]+ 757.40369 237.3
[M+HCOO]- 819.40463 264.6
[M+CH3COO]- 833.42028 267.4
[M+Na-2H]- 795.38110 272.5
[M]+ 774.40588 292.4
[M]- 774.40698 292.4
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.