CID 46861903

Bisebromoamide

Structural Information

Molecular Formula
C51H72BrN7O8S
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@@]3(CSC(=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)C
InChI
InChI=1S/C51H72BrN7O8S/c1-12-41(60)37-19-16-22-58(37)46(64)39(26-33-17-14-13-15-18-33)57(11)45(63)36(23-30(2)3)54-49(67)51(9)29-68-43(55-51)38-24-31(4)28-59(38)47(65)40(27-34-20-21-42(61)35(52)25-34)56(10)44(62)32(5)53-48(66)50(6,7)8/h13-15,17-18,20-21,25,30-32,36-40,61H,12,16,19,22-24,26-29H2,1-11H3,(H,53,66)(H,54,67)/t31-,32-,36+,37-,38-,39-,40+,51-/m0/s1
InChIKey
XNEWSWFKSIOKDS-VUFZTDKHSA-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]-4-methyl-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]-5H-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

1021.43463 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.4419 286.1
[M+Na]+ 1044.4238 292.5
[M-H]- 1020.4274 294.0
[M+NH4]+ 1039.4685 291.6
[M+K]+ 1060.3978 284.3
[M+H-H2O]+ 1004.4319 264.8
[M+HCOO]- 1066.4328 291.6
[M+CH3COO]- 1080.4485 328.1
[M+Na-2H]- 1042.4093 308.1
[M]+ 1021.4341 330.3
[M]- 1021.4352 330.3
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

patents stripe