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

literature stripe

Patent stripe

patents stripe