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

literature stripe

Patent stripe

patents stripe