CID 492310

Ac-asp-d-phe-leu-glu-cha-cys-oh

Structural Information

Molecular Formula
C38H56N6O12S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C38H56N6O12S/c1-21(2)16-26(41-35(52)27(17-23-10-6-4-7-11-23)43-37(54)29(19-32(48)49)39-22(3)45)34(51)40-25(14-15-31(46)47)33(50)42-28(18-24-12-8-5-9-13-24)36(53)44-30(20-57)38(55)56/h4,6-7,10-11,21,24-30,57H,5,8-9,12-20H2,1-3H3,(H,39,45)(H,40,51)(H,41,52)(H,42,50)(H,43,54)(H,44,53)(H,46,47)(H,48,49)(H,55,56)/t25-,26-,27+,28-,29-,30-/m0/s1
InChIKey
GQUCMKXAHKAAPJ-BSEVETGLSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.3677 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.37498 273.6
[M+Na]+ 843.35692 271.3
[M-H]- 819.36042 279.6
[M+NH4]+ 838.40152 276.3
[M+K]+ 859.33086 266.0
[M+H-H2O]+ 803.36496 251.3
[M+HCOO]- 865.36590 276.7
[M+CH3COO]- 879.38155 308.9
[M+Na-2H]- 841.34237 311.9
[M]+ 820.36715 314.6
[M]- 820.36825 314.6
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.