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

literature stripe

Patent stripe

patents stripe