CID 497846

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

Structural Information

Molecular Formula
C36H50N4O9
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]([C@@H](C)CC)NC(=O)CCC(=O)O)OCC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C36H50N4O9/c1-6-11-27(36(47)48)37-33(44)28-18-25(49-20-24-14-10-13-23-12-8-9-15-26(23)24)19-40(28)35(46)31(21(3)4)39-34(45)32(22(5)7-2)38-29(41)16-17-30(42)43/h8-10,12-15,21-22,25,27-28,31-32H,6-7,11,16-20H2,1-5H3,(H,37,44)(H,38,41)(H,39,45)(H,42,43)(H,47,48)/t22-,25+,27-,28-,31-,32-/m0/s1
InChIKey
NUMHLMDPIDXFMR-IUVFRAKQSA-N
Compound name
(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

682.3578 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.36508 258.8
[M+Na]+ 705.34702 250.3
[M-H]- 681.35052 259.1
[M+NH4]+ 700.39162 256.3
[M+K]+ 721.32096 253.2
[M+H-H2O]+ 665.35506 250.4
[M+HCOO]- 727.35600 235.3
[M+CH3COO]- 741.37165 283.9
[M+Na-2H]- 703.33247 277.0
[M]+ 682.35725 285.0
[M]- 682.35835 285.0
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.