CID 512503

Nh2-asp-glu-met-glu-cha-cys-oh

Structural Information

Molecular Formula
C31H50N6O13S2
SMILES
CSCC[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](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C31H50N6O13S2/c1-52-12-11-20(35-27(45)18(7-9-23(38)39)33-26(44)17(32)14-25(42)43)29(47)34-19(8-10-24(40)41)28(46)36-21(13-16-5-3-2-4-6-16)30(48)37-22(15-51)31(49)50/h16-22,51H,2-15,32H2,1H3,(H,33,44)(H,34,47)(H,35,45)(H,36,46)(H,37,48)(H,38,39)(H,40,41)(H,42,43)(H,49,50)/t17-,18-,19-,20-,21-,22-/m0/s1
InChIKey
YXVZQNSFAWIKGM-WLNPFYQQSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]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

0
References

0
Patents

778.2877 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.29498 255.8
[M+Na]+ 801.27692 253.7
[M-H]- 777.28042 260.3
[M+NH4]+ 796.32152 258.4
[M+K]+ 817.25086 250.1
[M+H-H2O]+ 761.28496 236.9
[M+HCOO]- 823.28590 259.2
[M+CH3COO]- 837.30155 296.5
[M+Na-2H]- 799.26237 293.4
[M]+ 778.28715 293.6
[M]- 778.28825 293.6
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.