CID 44431007

Chembl232240

Structural Information

Molecular Formula
C41H60N6O7
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C(=O)NCC5=CC=CC=C5
InChI
InChI=1S/C41H60N6O7/c1-5-14-29(33(48)37(51)43-28-21-22-28)44-35(49)31-23-27-19-12-13-20-30(27)47(31)40(54)34(41(2,3)4)46-36(50)32(26-17-10-7-11-18-26)45-39(53)38(52)42-24-25-15-8-6-9-16-25/h6,8-9,15-16,26-32,34H,5,7,10-14,17-24H2,1-4H3,(H,42,52)(H,43,51)(H,44,49)(H,45,53)(H,46,50)/t27-,29-,30-,31-,32-,34+/m0/s1
InChIKey
KTWBJFODUVPAIL-AEYHRTIPSA-N
Compound name
N'-[(1S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-N-benzyloxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

748.45233 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.45961 251.7
[M+Na]+ 771.44155 255.0
[M-H]- 747.44505 253.7
[M+NH4]+ 766.48615 254.6
[M+K]+ 787.41549 250.7
[M+H-H2O]+ 731.44959 227.2
[M+HCOO]- 793.45053 255.7
[M+CH3COO]- 807.46618 297.9
[M+Na-2H]- 769.42700 280.6
[M]+ 748.45178 282.6
[M]- 748.45288 282.6
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.