CID 464504

Qua-asn-[phe-chohch2)-pro]-ile-val-ome

Structural Information

Molecular Formula
C41H55N7O8
SMILES
CCC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C1CCCN1CC([C@H](CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C41H55N7O8/c1-6-25(4)36(40(54)46-35(24(2)3)41(55)56-5)47-39(53)32-17-12-20-48(32)23-33(49)30(21-26-13-8-7-9-14-26)44-38(52)31(22-34(42)50)45-37(51)29-19-18-27-15-10-11-16-28(27)43-29/h7-11,13-16,18-19,24-25,30-33,35-36,49H,6,12,17,20-23H2,1-5H3,(H2,42,50)(H,44,52)(H,45,51)(H,46,54)(H,47,53)/t25?,30-,31?,32?,33?,35?,36?/m0/s1
InChIKey
UOQROKVTYGNUDX-UQPVEFAISA-N
Compound name
methyl 2-[[2-[[1-[(3S)-3-[[4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

773.4112 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.41848 269.3
[M+Na]+ 796.40042 270.9
[M-H]- 772.40392 272.7
[M+NH4]+ 791.44502 272.5
[M+K]+ 812.37436 265.0
[M+H-H2O]+ 756.40846 245.6
[M+HCOO]- 818.40940 273.1
[M+CH3COO]- 832.42505 305.3
[M+Na-2H]- 794.38587 296.7
[M]+ 773.41065 312.1
[M]- 773.41175 312.1
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

No patent data available for this compound.