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

literature stripe

Patent stripe

patents stripe