CID 464513

Qua-asn-[phe-chohch2)-pro]-ile-2-eap

Structural Information

Molecular Formula
C42H52N8O6
SMILES
CCC(C)C(C(=O)NCCC1=CN=CC=C1)NC(=O)C2CCCN2CC([C@H](CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C42H52N8O6/c1-3-27(2)38(42(56)45-21-19-29-13-9-20-44-25-29)49-41(55)35-16-10-22-50(35)26-36(51)33(23-28-11-5-4-6-12-28)47-40(54)34(24-37(43)52)48-39(53)32-18-17-30-14-7-8-15-31(30)46-32/h4-9,11-15,17-18,20,25,27,33-36,38,51H,3,10,16,19,21-24,26H2,1-2H3,(H2,43,52)(H,45,56)(H,47,54)(H,48,53)(H,49,55)/t27?,33-,34?,35?,36?,38?/m0/s1
InChIKey
BXOAXFGJSUZYTQ-YZOYRFDUSA-N
Compound name
N-[(2S)-3-hydroxy-4-[2-[[3-methyl-1-oxo-1-(2-pyridin-3-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.401 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.40828 262.7
[M+Na]+ 787.39022 266.5
[M-H]- 763.39372 263.1
[M+NH4]+ 782.43482 265.7
[M+K]+ 803.36416 259.9
[M+H-H2O]+ 747.39826 238.3
[M+HCOO]- 809.39920 266.4
[M+CH3COO]- 823.41485 301.0
[M+Na-2H]- 785.37567 285.7
[M]+ 764.40045 304.6
[M]- 764.40155 304.6
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.