CID 11684041

Nh2-thr-ala-ala-leu-ser-cooh

Structural Information

Molecular Formula
C19H35N5O8
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)N)O
InChI
InChI=1S/C19H35N5O8/c1-8(2)6-12(17(29)24-13(7-25)19(31)32)23-16(28)10(4)21-15(27)9(3)22-18(30)14(20)11(5)26/h8-14,25-26H,6-7,20H2,1-5H3,(H,21,27)(H,22,30)(H,23,28)(H,24,29)(H,31,32)/t9-,10-,11+,12-,13-,14-/m0/s1
InChIKey
GXESFMFOQFBMOS-XQZGEAEESA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.24857 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.25585 201.3
[M+Na]+ 484.23779 214.9
[M-H]- 460.24129 218.0
[M+NH4]+ 479.28239 209.7
[M+K]+ 500.21173 209.0
[M+H-H2O]+ 444.24583 200.8
[M+HCOO]- 506.24677 177.7
[M+CH3COO]- 520.26242 247.3
[M+Na-2H]- 482.22324 196.0
[M]+ 461.24802 187.6
[M]- 461.24912 187.6
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

No patent data available for this compound.