CID 177372

Cam 4750

Structural Information

Molecular Formula
C30H30N4O4
SMILES
C[C@@H](C1=CC=NC=C1)N(C)C(=O)[C@@](C)(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC5=CC=CC=C5O4
InChI
InChI=1S/C30H30N4O4/c1-20(21-12-14-31-15-13-21)34(3)28(35)30(2,17-23-18-32-26-10-6-5-9-25(23)26)33-29(36)37-19-24-16-22-8-4-7-11-27(22)38-24/h4-16,18,20,32H,17,19H2,1-3H3,(H,33,36)/t20-,30+/m0/s1
InChIKey
NLTTWNYWDRCTCE-WENCNXQZSA-N
Compound name
1-benzofuran-2-ylmethyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-[methyl-[(1S)-1-pyridin-4-ylethyl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.2267 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.23398 222.0
[M+Na]+ 533.21592 225.4
[M-H]- 509.21942 232.2
[M+NH4]+ 528.26052 228.0
[M+K]+ 549.18986 222.8
[M+H-H2O]+ 493.22396 212.1
[M+HCOO]- 555.22490 239.6
[M+CH3COO]- 569.24055 229.1
[M+Na-2H]- 531.20137 223.9
[M]+ 510.22615 227.7
[M]- 510.22725 227.7
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.