CID 5482408

Suc-ala-glu-ala-met-ser-gln-6-aminohexanoic acid-oh

Structural Information

Molecular Formula
C34H56N8O15S
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NCCCCCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C34H56N8O15S/c1-18(37-25(45)11-13-28(50)51)29(52)39-21(9-12-27(48)49)32(55)38-19(2)30(53)40-22(14-16-58-3)33(56)42-23(17-43)34(57)41-20(8-10-24(35)44)31(54)36-15-6-4-5-7-26(46)47/h18-23,43H,4-17H2,1-3H3,(H2,35,44)(H,36,54)(H,37,45)(H,38,55)(H,39,52)(H,40,53)(H,41,57)(H,42,56)(H,46,47)(H,48,49)(H,50,51)/t18-,19-,20-,21-,22-,23-/m0/s1
InChIKey
XSGZYCSLTIQLJU-LLINQDLYSA-N
Compound name
6-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.3586 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.36588 271.8
[M+Na]+ 871.34782 265.1
[M-H]- 847.35132 276.7
[M+NH4]+ 866.39242 272.6
[M+K]+ 887.32176 263.2
[M+H-H2O]+ 831.35586 251.3
[M+HCOO]- 893.35680 273.0
[M+CH3COO]- 907.37245 275.5
[M+Na-2H]- 869.33327 311.9
[M]+ 848.35805 302.9
[M]- 848.35915 302.9
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.