CID 25030387

Cr665

Structural Information

Molecular Formula
C36H49N9O4
SMILES
CCCC[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC1=CC=NC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/t28-,29-,30-,31-/m1/s1
InChIKey
DBOGGOVKHSCMNB-OMRVPHBLSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

103
Patents

671.39075 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.39803 256.8
[M+Na]+ 694.37997 255.3
[M+NH4]+ 689.42457 254.8
[M+K]+ 710.35391 256.6
[M-H]- 670.38347 260.6
[M+Na-2H]- 692.36542 279.2
[M]+ 671.39020 256.1
[M]- 671.39130 256.1
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