CID 9827407

Chembl18872

Structural Information

Molecular Formula
C28H34N6O3
SMILES
CC1=C(C2=CC=CC=C2N1)C[C@H](C(=O)N)NC(=O)[C@@H](CC3=C(NC4=CC=CC=C43)C)NC(=O)C(C)(C)N
InChI
InChI=1S/C28H34N6O3/c1-15-19(17-9-5-7-11-21(17)31-15)13-23(25(29)35)33-26(36)24(34-27(37)28(3,4)30)14-20-16(2)32-22-12-8-6-10-18(20)22/h5-12,23-24,31-32H,13-14,30H2,1-4H3,(H2,29,35)(H,33,36)(H,34,37)/t23-,24-/m1/s1
InChIKey
RVAXPKJGCHKWJV-DNQXCXABSA-N
Compound name
2-amino-N-[(2R)-1-[[(2R)-1-amino-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

502.26923 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.27651 220.6
[M+Na]+ 525.25845 222.7
[M-H]- 501.26195 224.5
[M+NH4]+ 520.30305 227.0
[M+K]+ 541.23239 218.6
[M+H-H2O]+ 485.26649 212.8
[M+HCOO]- 547.26743 235.8
[M+CH3COO]- 561.28308 251.4
[M+Na-2H]- 523.24390 218.5
[M]+ 502.26868 219.8
[M]- 502.26978 219.8
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