CID 455723

Chembl23703

Structural Information

Molecular Formula
C45H66N6O11
SMILES
CC(C)N(CC(=O)N(CC(=O)N(CC1=CC=CC=C1)CC(CN(CC2=CC=CC=C2)C(=O)CN(C(C)C)C(=O)CN(C(C)C)C(=O)CCC(=O)O)O)C(C)C)C(=O)CCC(=O)O
InChI
InChI=1S/C45H66N6O11/c1-31(2)48(38(53)19-21-44(59)60)29-42(57)50(33(5)6)27-40(55)46(23-35-15-11-9-12-16-35)25-37(52)26-47(24-36-17-13-10-14-18-36)41(56)28-51(34(7)8)43(58)30-49(32(3)4)39(54)20-22-45(61)62/h9-18,31-34,37,52H,19-30H2,1-8H3,(H,59,60)(H,61,62)
InChIKey
VYYYVSVSPOEMBY-UHFFFAOYSA-N
Compound name
4-[[2-[[2-[benzyl-[3-[benzyl-[2-[[2-[3-carboxypropanoyl(propan-2-yl)amino]acetyl]-propan-2-ylamino]acetyl]amino]-2-hydroxypropyl]amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.47894 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.48622 294.0
[M+Na]+ 889.46816 293.3
[M-H]- 865.47166 303.9
[M+NH4]+ 884.51276 298.2
[M+K]+ 905.44210 281.8
[M+H-H2O]+ 849.47620 271.1
[M+HCOO]- 911.47714 298.3
[M+CH3COO]- 925.49279 329.2
[M+Na-2H]- 887.45361 333.8
[M]+ 866.47839 344.5
[M]- 866.47949 344.5
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.