CID 5273376

(2s)-2-[[(2s,4r)-1-[(2s)-2-[[(2s)-2-[[(2r)-2-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-(2-naphthylmethoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid

Structural Information

Molecular Formula
C44H60N6O13
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](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C44H60N6O13/c1-5-11-31(44(61)62)46-41(58)34-19-30(63-23-26-16-17-27-12-9-10-15-29(27)18-26)22-50(34)43(60)37(24(2)3)48-42(59)38(28-13-7-6-8-14-28)49-40(57)33(21-36(54)55)47-39(56)32(20-35(52)53)45-25(4)51/h9-10,12,15-18,24,28,30-34,37-38H,5-8,11,13-14,19-23H2,1-4H3,(H,45,51)(H,46,58)(H,47,56)(H,48,59)(H,49,57)(H,52,53)(H,54,55)(H,61,62)/t30-,31+,32+,33-,34+,37+,38+/m1/s1
InChIKey
KTDDBNTYWIMIQO-LBRQEVJBSA-N
Compound name
(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.4218 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.42908 284.1
[M+Na]+ 903.41102 281.2
[M-H]- 879.41452 289.2
[M+NH4]+ 898.45562 286.0
[M+K]+ 919.38496 278.1
[M+H-H2O]+ 863.41906 259.9
[M+HCOO]- 925.42000 286.2
[M+CH3COO]- 939.43565 288.7
[M+Na-2H]- 901.39647 315.1
[M]+ 880.42125 318.9
[M]- 880.42235 318.9
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.