CID 512997

Chembl331870

Structural Information

Molecular Formula
C36H54N6O10
SMILES
CC[C@@H](C(=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)NC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C36H54N6O10/c1-6-24(37-28(43)15-14-23-12-8-7-9-13-23)32(47)41-31(22(4)5)35(50)39-25(19-29(44)42-16-10-11-17-42)33(48)38-26(20-30(45)46)34(49)40-27(36(51)52)18-21(2)3/h7-9,12-13,21-22,24-27,31H,6,10-11,14-20H2,1-5H3,(H,37,43)(H,38,48)(H,39,50)(H,40,49)(H,41,47)(H,45,46)(H,51,52)/t24-,25-,26-,27-,31-/m0/s1
InChIKey
QFCXVCSIQMITJP-IEOQJQNDSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-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

1
References

0
Patents

730.39014 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.39742 260.2
[M+Na]+ 753.37936 258.4
[M-H]- 729.38286 264.8
[M+NH4]+ 748.42396 262.6
[M+K]+ 769.35330 254.4
[M+H-H2O]+ 713.38740 237.3
[M+HCOO]- 775.38834 263.3
[M+CH3COO]- 789.40399 294.5
[M+Na-2H]- 751.36481 290.6
[M]+ 730.38959 297.5
[M]- 730.39069 297.5
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.