CID 21029444

Pd 135158

Structural Information

Molecular Formula
C35H44N4O6
SMILES
CC1(C2CCC1(C(C2)OC(=O)NC(C)(CC3=CNC4=CC=CC=C43)C(=O)NCC(C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C
InChI
InChI=1S/C35H44N4O6/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42/h5-13,20,24,27-28,36H,14-19,21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)
InChIKey
NNTPEWZUKRSTMM-UHFFFAOYSA-N
Compound name
4-[[2-[[3-(1H-indol-3-yl)-2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

51
References

7
Patents

616.3261 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.33338 239.0
[M+Na]+ 639.31532 240.2
[M+NH4]+ 634.35992 243.1
[M+K]+ 655.28926 240.2
[M-H]- 615.31882 239.0
[M+Na-2H]- 637.30077 241.0
[M]+ 616.32555 238.6
[M]- 616.32665 238.6
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