CID 44431009

Chembl395758

Structural Information

Molecular Formula
C37H60N6O7
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)NC(C)C
InChI
InChI=1S/C37H60N6O7/c1-7-13-25(29(44)33(47)39-24-18-19-24)40-31(45)27-20-23-16-11-12-17-26(23)43(27)36(50)30(37(4,5)6)42-32(46)28(22-14-9-8-10-15-22)41-35(49)34(48)38-21(2)3/h21-28,30H,7-20H2,1-6H3,(H,38,48)(H,39,47)(H,40,45)(H,41,49)(H,42,46)/t23-,25-,26-,27-,28-,30+/m0/s1
InChIKey
CCYKSRHHWIBXQE-MXFPNWFMSA-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-propan-2-yloxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

700.45233 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.45961 243.9
[M+Na]+ 723.44155 245.9
[M-H]- 699.44505 245.6
[M+NH4]+ 718.48615 246.3
[M+K]+ 739.41549 242.0
[M+H-H2O]+ 683.44959 220.6
[M+HCOO]- 745.45053 247.6
[M+CH3COO]- 759.46618 291.8
[M+Na-2H]- 721.42700 273.5
[M]+ 700.45178 272.8
[M]- 700.45288 272.8
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