CID 3011601

(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[[(1s)-1-(4-bromophenyl)ethyl]carbamoyl-propyl-amino]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butoxy]carbonyl-3-hydroxy-3-oxo-propyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C45H62BrN7O13
SMILES
CCCN(C(=O)N[C@@H](C)C1=CC=C(C=C1)Br)NC(=O)[C@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)OC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C45H62BrN7O13/c1-8-19-53(45(64)47-27(6)30-15-17-31(46)18-16-30)51-41(60)35-20-32(65-24-29-13-11-10-12-14-29)23-52(35)43(62)38(25(3)4)50-42(61)39(26(5)9-2)66-44(63)34(22-37(57)58)49-40(59)33(21-36(55)56)48-28(7)54/h10-18,25-27,32-35,38-39H,8-9,19-24H2,1-7H3,(H,47,64)(H,48,54)(H,49,59)(H,50,61)(H,51,60)(H,55,56)(H,57,58)/t26-,27+,32-,33+,34-,35-,38+,39+/m1/s1
InChIKey
BFSZEISHWXBPPF-NVLHKTHWSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]oxy-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

987.3589 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.36618 301.2
[M+Na]+ 1010.3481 298.9
[M-H]- 986.35162 308.3
[M+NH4]+ 1005.3927 303.6
[M+K]+ 1026.3221 293.3
[M+H-H2O]+ 970.35616 278.1
[M+HCOO]- 1032.3571 303.4
[M+CH3COO]- 1046.3728 305.2
[M+Na-2H]- 1008.3336 332.8
[M]+ 987.35835 337.9
[M]- 987.35945 337.9
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.