CID 512499

Nh2-asp-glu-met-glu-glu-cys(ol)

Structural Information

Molecular Formula
C27H44N6O14S2
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CO)CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C27H44N6O14S2/c1-49-9-8-18(33-25(45)16(3-6-20(37)38)30-23(43)14(28)10-22(41)42)27(47)32-17(4-7-21(39)40)26(46)31-15(2-5-19(35)36)24(44)29-13(11-34)12-48/h13-18,34,48H,2-12,28H2,1H3,(H,29,44)(H,30,43)(H,31,46)(H,32,47)(H,33,45)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t13-,14+,15+,16+,17+,18+/m1/s1
InChIKey
OEUHGDWTPQWKDI-PXOUGSPUSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2R)-1-hydroxy-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.2357 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.24298 246.6
[M+Na]+ 763.22492 244.3
[M-H]- 739.22842 251.1
[M+NH4]+ 758.26952 249.2
[M+K]+ 779.19886 240.7
[M+H-H2O]+ 723.23296 229.2
[M+HCOO]- 785.23390 250.1
[M+CH3COO]- 799.24955 288.2
[M+Na-2H]- 761.21037 283.4
[M]+ 740.23515 282.5
[M]- 740.23625 282.5
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.