CID 49767986

Schembl6658429

Structural Information

Molecular Formula
C39H44N6O2
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCNC3CCCC4=CC=CC=C34)NC(=O)C5=CC=C(C=C5)CNCC6=NC=CN6
InChI
InChI=1S/C39H44N6O2/c1-27(32-15-6-11-29-9-2-4-13-33(29)32)44-39(47)36(17-8-22-41-35-16-7-12-30-10-3-5-14-34(30)35)45-38(46)31-20-18-28(19-21-31)25-40-26-37-42-23-24-43-37/h2-6,9-11,13-15,18-21,23-24,27,35-36,40-41H,7-8,12,16-17,22,25-26H2,1H3,(H,42,43)(H,44,47)(H,45,46)/t27-,35?,36-/m0/s1
InChIKey
PQASVSQVXXTTJL-QQEJUXGCSA-N
Compound name
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

628.3526 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.35988 238.5
[M+Na]+ 651.34182 234.6
[M-H]- 627.34532 246.1
[M+NH4]+ 646.38642 236.8
[M+K]+ 667.31576 227.5
[M+H-H2O]+ 611.34986 224.9
[M+HCOO]- 673.35080 251.7
[M+CH3COO]- 687.36645 239.8
[M+Na-2H]- 649.32727 239.3
[M]+ 628.35205 234.2
[M]- 628.35315 234.2
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