CID 5482407

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

Structural Information

Molecular Formula
C30H52N8O12S
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)N
InChI
InChI=1S/C30H52N8O12S/c1-16(31)25(45)35-19(9-11-24(43)44)28(48)34-17(2)26(46)36-20(12-14-51-3)29(49)38-21(15-39)30(50)37-18(8-10-22(32)40)27(47)33-13-6-4-5-7-23(41)42/h16-21,39H,4-15,31H2,1-3H3,(H2,32,40)(H,33,47)(H,34,48)(H,35,45)(H,36,46)(H,37,50)(H,38,49)(H,41,42)(H,43,44)/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKey
QQGAORLBVGPNIX-PXQJOHHUSA-N
Compound name
6-[[(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]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.3425 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.34978 259.7
[M+Na]+ 771.33172 255.4
[M-H]- 747.33522 263.4
[M+NH4]+ 766.37632 261.4
[M+K]+ 787.30566 253.8
[M+H-H2O]+ 731.33976 240.3
[M+HCOO]- 793.34070 262.0
[M+CH3COO]- 807.35635 301.6
[M+Na-2H]- 769.31717 299.2
[M]+ 748.34195 294.7
[M]- 748.34305 294.7
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.