CID 515254

Chembl37210

Structural Information

Molecular Formula
C31H54N6O9
SMILES
CCCC(CCC)NC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C31H54N6O9/c1-7-11-20(12-8-2)32-31(46)36-26(19(5)6)29(43)34-21(16-24(38)37-13-9-10-14-37)27(41)33-22(17-25(39)40)28(42)35-23(30(44)45)15-18(3)4/h18-23,26H,7-17H2,1-6H3,(H,33,41)(H,34,43)(H,35,42)(H,39,40)(H,44,45)(H2,32,36,46)/t21-,22-,23-,26-/m0/s1
InChIKey
VZCCGVWOKWCBRR-HZLPDVBGSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(heptan-4-ylcarbamoylamino)-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

654.3952 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.40248 239.3
[M+Na]+ 677.38442 257.7
[M-H]- 653.38792 258.5
[M+NH4]+ 672.42902 256.0
[M+K]+ 693.35836 252.7
[M+H-H2O]+ 637.39246 242.5
[M+HCOO]- 699.39340 214.9
[M+CH3COO]- 713.40905 282.2
[M+Na-2H]- 675.36987 277.3
[M]+ 654.39465 229.8
[M]- 654.39575 229.8
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.