CID 133109924

14855-40-4

Structural Information

Molecular Formula
C67H83N11O12
SMILES
CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CN=CN4)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6CCCN6C(=O)OCC7=CC=CC=C7
InChI
InChI=1S/C67H83N11O12/c1-40(2)30-51(71-62(84)55(35-49-36-68-39-69-49)73-60(82)53(32-43-16-9-7-10-17-43)74-65(87)57-22-15-29-78(57)67(89)90-38-45-18-11-8-12-19-45)59(81)72-52(31-41(3)4)63(85)77-58(42(5)6)66(88)75-54(33-44-23-27-50(80)28-24-44)61(83)76-56(37-79)64(86)70-48-26-25-46-20-13-14-21-47(46)34-48/h7-14,16-21,23-28,34,36,39-42,51-58,79-80H,15,22,29-33,35,37-38H2,1-6H3,(H,68,69)(H,70,86)(H,71,84)(H,72,81)(H,73,82)(H,74,87)(H,75,88)(H,76,83)(H,77,85)
InChIKey
IXWCYSOAJHZBPC-UHFFFAOYSA-N
Compound name
benzyl 2-[[1-[[1-[[1-[[1-[[1-[[1-[[3-hydroxy-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1233.6223 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1234.6296 348.5
[M+Na]+ 1256.6115 360.0
[M+NH4]+ 1251.6561 359.8
[M+K]+ 1272.5855 350.5
[M-H]- 1232.6150 356.5
[M+Na-2H]- 1254.5970 372.5
[M]+ 1233.6218 359.6
[M]- 1233.6228 359.6
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.