CID 5271863

(2s)-2-[[3-[[(2s,4r)-4-(3,4-dihydro-1h-isoquinoline-2-carbonyloxy)-1-[(2r)-3-methyl-2-[[(2r)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxo-hexanoyl]amino]-3-(1-naphthyl)propanoic acid

Structural Information

Molecular Formula
C49H58N8O10
SMILES
CCCC(C(=O)C(=O)N[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C4=NC=CN=C4)OC(=O)N5CCC6=CC=CC=C6C5
InChI
InChI=1S/C49H58N8O10/c1-6-12-36(42(58)46(62)53-37(48(64)65)23-32-17-11-16-31-14-9-10-18-35(31)32)52-44(60)39-24-34(67-49(66)56-22-19-30-13-7-8-15-33(30)26-56)27-57(39)47(63)41(29(4)5)55-45(61)40(28(2)3)54-43(59)38-25-50-20-21-51-38/h7-11,13-18,20-21,25,28-29,34,36-37,39-41H,6,12,19,22-24,26-27H2,1-5H3,(H,52,60)(H,53,62)(H,54,59)(H,55,61)(H,64,65)/t34-,36?,37+,39+,40-,41-/m1/s1
InChIKey
OHFNZGNQLNADNG-KFHPBGMHSA-N
Compound name
(2S)-2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-naphthalen-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

918.4276 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.43488 280.4
[M+Na]+ 941.41682 281.6
[M-H]- 917.42032 282.3
[M+NH4]+ 936.46142 282.7
[M+K]+ 957.39076 271.7
[M+H-H2O]+ 901.42486 255.1
[M+HCOO]- 963.42580 283.0
[M+CH3COO]- 977.44145 285.5
[M+Na-2H]- 939.40227 302.0
[M]+ 918.42705 322.6
[M]- 918.42815 322.6
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.