CID 52912657

Norbisebromoamide

Structural Information

Molecular Formula
C50H70BrN7O8S
SMILES
CCC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H]3CSC(=N3)[C@@H]4C[C@@H](CN4C(=O)[C@@H](CC5=CC(=C(C=C5)O)Br)N(C)C(=O)[C@H](C)NC(=O)C(C)(C)C)C
InChI
InChI=1S/C50H70BrN7O8S/c1-11-41(59)37-18-15-21-57(37)47(64)39(25-32-16-13-12-14-17-32)56(10)46(63)35(22-29(2)3)53-43(61)36-28-67-44(54-36)38-23-30(4)27-58(38)48(65)40(26-33-19-20-42(60)34(51)24-33)55(9)45(62)31(5)52-49(66)50(6,7)8/h12-14,16-17,19-20,24,29-31,35-40,60H,11,15,18,21-23,25-28H2,1-10H3,(H,52,66)(H,53,61)/t30-,31-,35+,36-,37-,38-,39-,40+/m0/s1
InChIKey
ADHYVMBQQIBLSN-FXYFJLBQSA-N
Compound name
(4R)-2-[(2S,4S)-1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]-methylamino]propanoyl]-4-methylpyrrolidin-2-yl]-N-[(2R)-4-methyl-1-[methyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-propanoylpyrrolidin-1-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1007.419 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.4263 290.8
[M+Na]+ 1030.4082 296.6
[M-H]- 1006.4117 298.1
[M+NH4]+ 1025.4528 296.0
[M+K]+ 1046.3822 289.9
[M+H-H2O]+ 990.41626 269.2
[M+HCOO]- 1052.4172 295.9
[M+CH3COO]- 1066.4329 326.7
[M+Na-2H]- 1028.3937 311.7
[M]+ 1007.4185 334.7
[M]- 1007.4195 334.7
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.