CID 515263

Chembl70879

Structural Information

Molecular Formula
C33H56N6O9
SMILES
CCC(CC)NC(=O)N[C@H](C(=O)N1CCCC(C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N2CCCC2)C(C)(C)C
InChI
InChI=1S/C33H56N6O9/c1-8-20(9-2)34-32(48)37-26(33(5,6)7)30(45)39-16-12-13-21(29(44)38-14-10-11-15-38)25(39)28(43)35-22(18-24(40)41)27(42)36-23(31(46)47)17-19(3)4/h19-23,25-26H,8-18H2,1-7H3,(H,35,43)(H,36,42)(H,40,41)(H,46,47)(H2,34,37,48)/t21?,22-,23-,25?,26+/m0/s1
InChIKey
YPVINWLPXGTOAD-QEFWZQEDSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.4109 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.41818 247.2
[M+Na]+ 703.40012 245.9
[M-H]- 679.40362 247.8
[M+NH4]+ 698.44472 248.2
[M+K]+ 719.37406 240.4
[M+H-H2O]+ 663.40816 225.3
[M+HCOO]- 725.40910 249.4
[M+CH3COO]- 739.42475 284.1
[M+Na-2H]- 701.38557 272.6
[M]+ 680.41035 274.2
[M]- 680.41145 274.2
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

No patent data available for this compound.