CID 481437

Chembl432156

Structural Information

Molecular Formula
C45H62N6O13
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C45H62N6O13/c1-5-11-33(45(62)63)48-42(59)35-21-31(64-24-27-16-17-28-12-9-10-15-30(28)20-27)23-51(35)44(61)38(25(2)3)49-43(60)39(29-13-7-6-8-14-29)50-40(57)32(18-19-36(53)54)47-41(58)34(22-37(55)56)46-26(4)52/h9-10,12,15-17,20,25,29,31-35,38-39H,5-8,11,13-14,18-19,21-24H2,1-4H3,(H,46,52)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,53,54)(H,55,56)(H,62,63)/t31-,32-,33+,34+,35+,38+,39+/m1/s1
InChIKey
RDDUFBHDGJRHTC-DXWUVSIASA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(1S)-2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-carboxybutyl]carbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

894.4375 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.44478 286.8
[M+Na]+ 917.42672 283.9
[M-H]- 893.43022 291.9
[M+NH4]+ 912.47132 288.7
[M+K]+ 933.40066 280.7
[M+H-H2O]+ 877.43476 262.5
[M+HCOO]- 939.43570 288.9
[M+CH3COO]- 953.45135 291.3
[M+Na-2H]- 915.41217 317.8
[M]+ 894.43695 321.5
[M]- 894.43805 321.5
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.