CID 5482406

H-ala-glu-ala-met-ser-gln-8-aminooctanoic acid-oh

Structural Information

Molecular Formula
C32H56N8O12S
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)NCCCCCCCC(=O)O)N
InChI
InChI=1S/C32H56N8O12S/c1-18(33)27(47)37-21(11-13-26(45)46)30(50)36-19(2)28(48)38-22(14-16-53-3)31(51)40-23(17-41)32(52)39-20(10-12-24(34)42)29(49)35-15-8-6-4-5-7-9-25(43)44/h18-23,41H,4-17,33H2,1-3H3,(H2,34,42)(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51)(H,43,44)(H,45,46)/t18-,19-,20-,21-,22-,23-/m0/s1
InChIKey
LLAOYIOWSDAOFP-LLINQDLYSA-N
Compound name
8-[[(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-oxopentanoyl]amino]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.37384 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.38112 265.2
[M+Na]+ 799.36306 260.9
[M-H]- 775.36656 268.9
[M+NH4]+ 794.40766 266.8
[M+K]+ 815.33700 259.0
[M+H-H2O]+ 759.37110 245.7
[M+HCOO]- 821.37204 267.3
[M+CH3COO]- 835.38769 306.3
[M+Na-2H]- 797.34851 304.8
[M]+ 776.37329 300.0
[M]- 776.37439 300.0
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.