CID 163081508

Jahanane

Structural Information

Molecular Formula
C60H98N8O9
SMILES
CCCCCCC(C)CC(C)C(=O)N(C)C(C)C(=O)N1CCCC1C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)N4CCCC4C(=O)C
InChI
InChI=1S/C60H98N8O9/c1-17-18-19-21-27-41(8)36-42(9)53(70)61(12)43(10)54(71)67-34-25-31-47(67)55(72)63(14)51(39(4)5)59(76)65(16)52(40(6)7)60(77)64(15)50(38(2)3)58(75)62(13)49(37-45-28-22-20-23-29-45)57(74)68-35-26-32-48(68)56(73)66-33-24-30-46(66)44(11)69/h20,22-23,28-29,38-43,46-52H,17-19,21,24-27,30-37H2,1-16H3
InChIKey
YXLLSDGWDOATCZ-UHFFFAOYSA-N
Compound name
N-[1-[[1-[[1-[[1-[2-(2-acetylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-[2-[2,4-dimethyldecanoyl(methyl)amino]propanoyl]-N-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1074.7457 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.7530 319.6
[M+Na]+ 1097.7349 319.1
[M-H]- 1073.7384 331.4
[M+NH4]+ 1092.7795 324.2
[M+K]+ 1113.7089 311.4
[M+H-H2O]+ 1057.7430 295.0
[M+HCOO]- 1119.7439 323.3
[M+CH3COO]- 1133.7596 356.7
[M+Na-2H]- 1095.7204 348.8
[M]+ 1074.7452 372.8
[M]- 1074.7462 372.8
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.