CID 464512

Qua-asn-[phe-chohch2)-pro]-ile-phe-nhme

Structural Information

Molecular Formula
C45H56N8O7
SMILES
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC)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/C45H56N8O7/c1-4-28(2)40(45(60)51-35(41(56)47-3)25-30-16-9-6-10-17-30)52-44(59)37-20-13-23-53(37)27-38(54)34(24-29-14-7-5-8-15-29)49-43(58)36(26-39(46)55)50-42(57)33-22-21-31-18-11-12-19-32(31)48-33/h5-12,14-19,21-22,28,34-38,40,54H,4,13,20,23-27H2,1-3H3,(H2,46,55)(H,47,56)(H,49,58)(H,50,57)(H,51,60)(H,52,59)/t28?,34-,35?,36?,37?,38?,40?/m0/s1
InChIKey
JTGOXFUSCPOXKE-SNHBEQTISA-N
Compound name
N-[(2S)-3-hydroxy-4-[2-[[3-methyl-1-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-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

820.4272 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.43448 275.8
[M+Na]+ 843.41642 278.6
[M-H]- 819.41992 279.2
[M+NH4]+ 838.46102 279.5
[M+K]+ 859.39036 273.6
[M+H-H2O]+ 803.42446 250.9
[M+HCOO]- 865.42540 279.8
[M+CH3COO]- 879.44105 282.4
[M+Na-2H]- 841.40187 304.4
[M]+ 820.42665 322.0
[M]- 820.42775 322.0
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.