CID 146683886

Methyl 1-[2-[2-[[2-[[2-[[1-[2-[2-(dimethylamino)-3-phenylpropanoyl]oxy-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C50H73N7O10
SMILES
CCC(C)C(C(=O)N1CCCC1C(=O)NCC(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)N(C)C(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)OC)OC(=O)C(CC4=CC=CC=C4)N(C)C
InChI
InChI=1S/C50H73N7O10/c1-11-33(4)43(67-50(65)41(53(6)7)30-36-22-16-13-17-23-36)48(63)56-26-18-24-37(56)44(59)51-31-42(58)54(8)39(28-32(2)3)45(60)52-34(5)46(61)55(9)40(29-35-20-14-12-15-21-35)47(62)57-27-19-25-38(57)49(64)66-10/h12-17,20-23,32-34,37-41,43H,11,18-19,24-31H2,1-10H3,(H,51,59)(H,52,60)
InChIKey
YUUZXYIURFEAIK-UHFFFAOYSA-N
Compound name
methyl 1-[2-[2-[[2-[[2-[[1-[2-[2-(dimethylamino)-3-phenylpropanoyl]oxy-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]propanoyl-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

931.5419 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.54918 297.7
[M+Na]+ 954.53112 298.2
[M-H]- 930.53462 306.5
[M+NH4]+ 949.57572 301.8
[M+K]+ 970.50506 291.1
[M+H-H2O]+ 914.53916 272.8
[M+HCOO]- 976.54010 301.6
[M+CH3COO]- 990.55575 334.1
[M+Na-2H]- 952.51657 326.4
[M]+ 931.54135 345.4
[M]- 931.54245 345.4
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.