CID 512986

Chembl318787

Structural Information

Molecular Formula
C27H47N7O10
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C27H47N7O10/c1-11(2)8-17(27(43)44)32-24(40)16(10-19(36)37)30-23(39)15(9-18(29)35)31-25(41)20(12(3)4)34-26(42)21(13(5)6)33-22(38)14(7)28/h11-17,20-21H,8-10,28H2,1-7H3,(H2,29,35)(H,30,39)(H,31,41)(H,32,40)(H,33,38)(H,34,42)(H,36,37)(H,43,44)/t14-,15-,16-,17-,20-,21-/m0/s1
InChIKey
NCQHKVZIYZMHRJ-KZVLABISSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

629.33844 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.34572 245.0
[M+Na]+ 652.32766 240.7
[M-H]- 628.33116 250.1
[M+NH4]+ 647.37226 247.2
[M+K]+ 668.30160 237.7
[M+H-H2O]+ 612.33570 225.1
[M+HCOO]- 674.33664 248.1
[M+CH3COO]- 688.35229 286.8
[M+Na-2H]- 650.31311 284.6
[M]+ 629.33789 283.2
[M]- 629.33899 283.2
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.