CID 492308

Ac-asp-glu-phg-glu-cha-cys-oh

Structural Information

Molecular Formula
C36H50N6O14S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C36H50N6O14S/c1-19(43)37-25(17-29(48)49)34(53)38-23(13-15-28(46)47)32(51)42-30(21-10-6-3-7-11-21)35(54)39-22(12-14-27(44)45)31(50)40-24(16-20-8-4-2-5-9-20)33(52)41-26(18-57)36(55)56/h3,6-7,10-11,20,22-26,30,57H,2,4-5,8-9,12-18H2,1H3,(H,37,43)(H,38,53)(H,39,54)(H,40,50)(H,41,52)(H,42,51)(H,44,45)(H,46,47)(H,48,49)(H,55,56)/t22-,23-,24-,25-,26-,30-/m0/s1
InChIKey
GUKYGMYJGGLQRE-PDHKOFKWSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(1S)-2-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

822.31055 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.31783 268.8
[M+Na]+ 845.29977 265.1
[M-H]- 821.30327 274.5
[M+NH4]+ 840.34437 270.9
[M+K]+ 861.27371 261.0
[M+H-H2O]+ 805.30781 246.4
[M+HCOO]- 867.30875 271.4
[M+CH3COO]- 881.32440 274.2
[M+Na-2H]- 843.28522 306.5
[M]+ 822.31000 305.8
[M]- 822.31110 305.8
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.