CID 512991

Chembl305229

Structural Information

Molecular Formula
C37H56N6O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C37H56N6O10/c1-21(2)18-27(37(52)53)40-34(49)26(20-30(46)47)38-33(48)25(19-29(45)43-16-10-11-17-43)39-35(50)32(23(5)6)42-36(51)31(22(3)4)41-28(44)15-14-24-12-8-7-9-13-24/h7-9,12-13,21-23,25-27,31-32H,10-11,14-20H2,1-6H3,(H,38,48)(H,39,50)(H,40,49)(H,41,44)(H,42,51)(H,46,47)(H,52,53)/t25-,26-,27-,31-,32-/m0/s1
InChIKey
CRDIJHAZNROVAL-PONGSQKHSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

744.40576 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.41304 263.4
[M+Na]+ 767.39498 261.5
[M-H]- 743.39848 268.8
[M+NH4]+ 762.43958 266.0
[M+K]+ 783.36892 257.1
[M+H-H2O]+ 727.40302 240.3
[M+HCOO]- 789.40396 266.6
[M+CH3COO]- 803.41961 297.7
[M+Na-2H]- 765.38043 294.7
[M]+ 744.40521 302.5
[M]- 744.40631 302.5
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.