CID 487444

Ac-ile-val-ser-trp-asp-cys-nh2

Structural Information

Molecular Formula
C34H50N8O10S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N)NC(=O)C
InChI
InChI=1S/C34H50N8O10S/c1-6-17(4)28(37-18(5)44)34(52)42-27(16(2)3)33(51)40-24(14-43)32(50)38-22(11-19-13-36-21-10-8-7-9-20(19)21)30(48)39-23(12-26(45)46)31(49)41-25(15-53)29(35)47/h7-10,13,16-17,22-25,27-28,36,43,53H,6,11-12,14-15H2,1-5H3,(H2,35,47)(H,37,44)(H,38,50)(H,39,48)(H,40,51)(H,41,49)(H,42,52)(H,45,46)/t17-,22-,23-,24-,25-,27-,28-/m0/s1
InChIKey
AYMQLJXXIKRVDQ-DXPGRBNPSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.33704 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.34432 268.3
[M+Na]+ 785.32626 267.7
[M-H]- 761.32976 274.2
[M+NH4]+ 780.37086 272.0
[M+K]+ 801.30020 265.5
[M+H-H2O]+ 745.33430 247.2
[M+HCOO]- 807.33524 272.3
[M+CH3COO]- 821.35089 274.9
[M+Na-2H]- 783.31171 302.0
[M]+ 762.33649 315.0
[M]- 762.33759 315.0
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.