CID 500585

(4r)-4-(n-{(1s)-1-[n-((1s)-2-{(2s,4r)-2-[n-(2-oxo-1-propyl-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)carbamoyl]-4-(phenylmethoxy)pyrrolidinyl}-1-(methylethyl)-2-oxoethyl)carbamoyl]-2-methylbutyl}carbamoyl)-4-[(2s)-2-(acetylamino)-3-carboxypropanoylamino]butanoic acid

Structural Information

Molecular Formula
C48H67N7O12
SMILES
CCCC(C(=O)N1CCC2=CC=CC=C2C1)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC4=CC=CC=C4
InChI
InChI=1S/C48H67N7O12/c1-7-14-36(47(65)54-22-21-32-17-12-13-18-33(32)25-54)51-45(63)38-23-34(67-27-31-15-10-9-11-16-31)26-55(38)48(66)41(28(3)4)52-46(64)42(29(5)8-2)53-43(61)35(19-20-39(57)58)50-44(62)37(24-40(59)60)49-30(6)56/h9-13,15-18,28-29,34-38,41-42H,7-8,14,19-27H2,1-6H3,(H,49,56)(H,50,62)(H,51,63)(H,52,64)(H,53,61)(H,57,58)(H,59,60)/t29-,34+,35+,36?,37-,38-,41-,42-/m0/s1
InChIKey
XMADAEREGHQYRS-UGBVPJIDSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopentan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

933.48474 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.49202 294.3
[M+Na]+ 956.47396 292.0
[M-H]- 932.47746 299.1
[M+NH4]+ 951.51856 296.2
[M+K]+ 972.44790 285.9
[M+H-H2O]+ 916.48200 269.3
[M+HCOO]- 978.48294 296.2
[M+CH3COO]- 992.49859 298.4
[M+Na-2H]- 954.45941 323.8
[M]+ 933.48419 332.7
[M]- 933.48529 332.7
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.