CID 512494

Nh2-asp-glu-met-glu-glu-alg-oh

Structural Information

Molecular Formula
C29H44N6O15S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N(CC=C)CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C29H44N6O15S/c1-3-11-35(14-24(44)45)29(50)19(6-9-22(40)41)34-27(48)17(5-8-21(38)39)32-28(49)18(10-12-51-2)33-26(47)16(4-7-20(36)37)31-25(46)15(30)13-23(42)43/h3,15-19H,1,4-14,30H2,2H3,(H,31,46)(H,32,49)(H,33,47)(H,34,48)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)/t15-,16-,17-,18-,19-/m0/s1
InChIKey
VBWOHBHQWMWVGS-VMXHOPILSA-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-[carboxymethyl(prop-2-enyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.25854 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.26582 248.3
[M+Na]+ 771.24776 243.4
[M-H]- 747.25126 253.2
[M+NH4]+ 766.29236 249.8
[M+K]+ 787.22170 239.7
[M+H-H2O]+ 731.25580 229.2
[M+HCOO]- 793.25674 250.8
[M+CH3COO]- 807.27239 294.2
[M+Na-2H]- 769.23321 285.5
[M]+ 748.25799 280.1
[M]- 748.25909 280.1
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.