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

3
Patents

804.43097 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.43825 282.3
[M+Na]+ 827.42019 285.9
[M-H]- 803.42369 291.3
[M+NH4]+ 822.46479 284.4
[M+K]+ 843.39413 272.4
[M+H-H2O]+ 787.42823 260.2
[M+HCOO]- 849.42917 244.5
[M+CH3COO]- 863.44482 314.3
[M+Na-2H]- 825.40564 318.3
[M]+ 804.43042 331.3
[M]- 804.43152 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