CID 138671989

Schembl21042417

Structural Information

Molecular Formula
C44H60N4O10
SMILES
CCC(C)C(C(=O)NC(C(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC2=CC=C(C=C2)O)C(=O)OC)OC(=O)C(CC3=CC=C(C=C3)OC)N(C)C
InChI
InChI=1S/C44H60N4O10/c1-11-28(4)39(58-44(55)36(46(5)6)25-31-16-22-34(56-9)23-17-31)40(51)45-38(27(2)3)42(53)47(7)35(24-29-12-18-32(49)19-13-29)41(52)48(8)37(43(54)57-10)26-30-14-20-33(50)21-15-30/h12-23,27-28,35-39,49-50H,11,24-26H2,1-10H3,(H,45,51)
InChIKey
MOVAFFRTIYGUBZ-UHFFFAOYSA-N
Compound name
[1-[[1-[[3-(4-hydroxyphenyl)-1-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl] 2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

804.43097 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.438246 282.3
[M+Na]+ 827.420188 285.9
[M-H]- 803.423694 291.3
[M+NH4]+ 822.464793 284.4
[M+K]+ 843.394128 272.4
[M+H-H2O]+ 787.428230 260.2
[M+HCOO]- 849.429171 244.5
[M+CH3COO]- 863.444821 314.3
[M+Na-2H]- 825.405636 318.3
[M]+ 804.43042142 331.3
[M]- 804.43151858 331.3
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

patents stripe