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

literature stripe

Patent stripe

patents stripe