CID 497606

Ac-asp-glu-leu-ile-beta-cyclohexylalanine-cys-oh

Structural Information

Molecular Formula
C34H56N6O13S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)O
InChI
InChI=1S/C34H56N6O13S/c1-5-18(4)27(32(49)37-22(14-19-9-7-6-8-10-19)29(46)38-24(16-54)33(50)51)40-31(48)21(13-17(2)3)36-28(45)20(11-12-25(41)42)35-30(47)23(15-26(43)44)39-34(52)53/h17-24,27,39,54H,5-16H2,1-4H3,(H,35,47)(H,36,45)(H,37,49)(H,38,46)(H,40,48)(H,41,42)(H,43,44)(H,50,51)(H,52,53)/t18-,20-,21-,22-,23-,24-,27-/m0/s1
InChIKey
YTDNGARZHNCQTO-OMSFKYJOSA-N
Compound name
(4S)-4-[[(2S)-3-carboxy-2-(carboxyamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.3626 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.36988 262.7
[M+Na]+ 811.35182 258.3
[M-H]- 787.35532 268.2
[M+NH4]+ 806.39642 264.6
[M+K]+ 827.32576 254.3
[M+H-H2O]+ 771.35986 241.8
[M+HCOO]- 833.36080 265.3
[M+CH3COO]- 847.37645 302.8
[M+Na-2H]- 809.33727 301.7
[M]+ 788.36205 299.0
[M]- 788.36315 299.0
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.