CID 5480945

Aeamsq

Structural Information

Molecular Formula
C24H41N7O11S
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)O)N
InChI
InChI=1S/C24H41N7O11S/c1-11(25)19(36)28-13(5-7-18(34)35)21(38)27-12(2)20(37)29-14(8-9-43-3)22(39)31-16(10-32)23(40)30-15(24(41)42)4-6-17(26)33/h11-16,32H,4-10,25H2,1-3H3,(H2,26,33)(H,27,38)(H,28,36)(H,29,37)(H,30,40)(H,31,39)(H,34,35)(H,41,42)/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKey
QHJBHAVAPVQCFP-QNILMXGZSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

635.2585 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.26578 238.8
[M+Na]+ 658.24772 236.0
[M-H]- 634.25122 241.9
[M+NH4]+ 653.29232 240.9
[M+K]+ 674.22166 234.0
[M+H-H2O]+ 618.25576 220.4
[M+HCOO]- 680.25670 242.1
[M+CH3COO]- 694.27235 280.2
[M+Na-2H]- 656.23317 276.4
[M]+ 635.25795 274.6
[M]- 635.25905 274.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe