CID 5742665

Chembl177235

Structural Information

Molecular Formula
C34H47N7O6
SMILES
CC[C@@H](C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)C
InChI
InChI=1S/C34H47N7O6/c1-8-24(29(42)33(46)37-22(7)23-12-10-9-11-13-23)38-32(45)28-21(6)14-17-41(28)34(47)27(20(4)5)40-31(44)26(19(2)3)39-30(43)25-18-35-15-16-36-25/h9-13,15-16,18-22,24,26-28H,8,14,17H2,1-7H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t21-,22-,24-,26+,27+,28-/m0/s1
InChIKey
SSTPNIFAXADXPJ-YEWKZZRTSA-N
Compound name
N-[(2R)-1-[[(2R)-1-[(2S,3S)-2-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.35876 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.36604 249.1
[M+Na]+ 672.34798 241.6
[M-H]- 648.35148 253.5
[M+NH4]+ 667.39258 244.5
[M+K]+ 688.32192 243.9
[M+H-H2O]+ 632.35602 238.7
[M+HCOO]- 694.35696 257.4
[M+CH3COO]- 708.37261 282.9
[M+Na-2H]- 670.33343 237.6
[M]+ 649.35821 247.5
[M]- 649.35931 247.5
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

No patent data available for this compound.