CID 49767987

Schembl6653583

Structural Information

Molecular Formula
C38H42N6O2
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCNC3CCC4=CC=CC=C34)NC(=O)C5=CC=C(C=C5)CNCC6=NC=CN6
InChI
InChI=1S/C38H42N6O2/c1-26(31-13-6-10-28-8-2-4-11-32(28)31)43-38(46)35(14-7-21-40-34-20-19-29-9-3-5-12-33(29)34)44-37(45)30-17-15-27(16-18-30)24-39-25-36-41-22-23-42-36/h2-6,8-13,15-18,22-23,26,34-35,39-40H,7,14,19-21,24-25H2,1H3,(H,41,42)(H,43,46)(H,44,45)/t26-,34?,35-/m0/s1
InChIKey
RULYHFZONRACJC-PCZBHSGESA-N
Compound name
N-[(2S)-5-(2,3-dihydro-1H-inden-1-ylamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

614.3369 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.34418 235.2
[M+Na]+ 637.32612 232.5
[M-H]- 613.32962 244.5
[M+NH4]+ 632.37072 236.3
[M+K]+ 653.30006 225.8
[M+H-H2O]+ 597.33416 223.2
[M+HCOO]- 659.33510 251.3
[M+CH3COO]- 673.35075 238.0
[M+Na-2H]- 635.31157 234.5
[M]+ 614.33635 233.3
[M]- 614.33745 233.3
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

patents stripe