CID 512992

Chembl19974

Structural Information

Molecular Formula
C33H50N6O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C33H50N6O10/c1-17(2)14-23(33(48)49)37-30(45)22(16-26(42)43)35-29(44)21(15-24(34)40)36-31(46)28(19(5)6)39-32(47)27(18(3)4)38-25(41)13-12-20-10-8-7-9-11-20/h7-11,17-19,21-23,27-28H,12-16H2,1-6H3,(H2,34,40)(H,35,44)(H,36,46)(H,37,45)(H,38,41)(H,39,47)(H,42,43)(H,48,49)/t21-,22-,23-,27-,28-/m0/s1
InChIKey
QDQRVUVRQQHRNM-ZCBIBPQVSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

690.3588 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.36608 256.2
[M+Na]+ 713.34802 254.0
[M-H]- 689.35152 262.0
[M+NH4]+ 708.39262 259.1
[M+K]+ 729.32196 248.5
[M+H-H2O]+ 673.35606 234.9
[M+HCOO]- 735.35700 259.9
[M+CH3COO]- 749.37265 293.5
[M+Na-2H]- 711.33347 294.2
[M]+ 690.35825 297.1
[M]- 690.35935 297.1
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.