CID 473098

Chembl3349889

Structural Information

Molecular Formula
C34H54N6O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN2CCC[C@H]2C(=O)OC(C)(C)C)O)NC(=O)[C@H](CO)NC(=O)C
InChI
InChI=1S/C34H54N6O9/c1-20(2)15-24(38-32(47)26(19-41)36-21(3)42)30(45)39-25(17-29(35)44)31(46)37-23(16-22-11-8-7-9-12-22)28(43)18-40-14-10-13-27(40)33(48)49-34(4,5)6/h7-9,11-12,20,23-28,41,43H,10,13-19H2,1-6H3,(H2,35,44)(H,36,42)(H,37,46)(H,38,47)(H,39,45)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
RVPAPDVKPJPBPS-QUQVWLGBSA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

690.3952 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.40248 250.8
[M+Na]+ 713.38442 251.1
[M-H]- 689.38792 253.9
[M+NH4]+ 708.42902 253.3
[M+K]+ 729.35836 247.1
[M+H-H2O]+ 673.39246 228.9
[M+HCOO]- 735.39340 254.4
[M+CH3COO]- 749.40905 287.7
[M+Na-2H]- 711.36987 280.1
[M]+ 690.39465 284.5
[M]- 690.39575 284.5
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.