CID 512490

Nh2-glu-met-glu-glu-cys-oh

Structural Information

Molecular Formula
C23H37N5O12S2
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](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C23H37N5O12S2/c1-42-9-8-14(25-19(35)11(24)2-5-16(29)30)22(38)27-12(3-6-17(31)32)20(36)26-13(4-7-18(33)34)21(37)28-15(10-41)23(39)40/h11-15,41H,2-10,24H2,1H3,(H,25,35)(H,26,36)(H,27,38)(H,28,37)(H,29,30)(H,31,32)(H,33,34)(H,39,40)/t11-,12-,13-,14-,15-/m0/s1
InChIKey
UDLJDMAOUGPDDF-YTFOTSKYSA-N
Compound name
(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.188 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.19528 229.2
[M+Na]+ 662.17722 229.2
[M-H]- 638.18072 232.6
[M+NH4]+ 657.22182 240.8
[M+K]+ 678.15116 224.4
[M+H-H2O]+ 622.18526 213.0
[M+HCOO]- 684.18620 233.7
[M+CH3COO]- 698.20185 269.8
[M+Na-2H]- 660.16267 263.6
[M]+ 639.18745 265.6
[M]- 639.18855 265.6
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.