CID 504182

Chembl13370

Structural Information

Molecular Formula
C33H53N7O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C33H53N7O6/c1-7-21(6)27(40-30(43)24(17-20(4)5)38-31(44)26-19-34-15-16-36-26)32(45)39-25(18-22-13-11-10-12-14-22)29(42)37-23(8-2)28(41)33(46)35-9-3/h15-16,19-25,27H,7-14,17-18H2,1-6H3,(H,35,46)(H,37,42)(H,38,44)(H,39,45)(H,40,43)/t21-,23-,24-,25-,27-/m0/s1
InChIKey
RZYBXUUTYMJWEC-IYBBNNOUSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(3S)-1-(ethylamino)-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.40576 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.41304 252.0
[M+Na]+ 666.39498 241.4
[M-H]- 642.39848 255.8
[M+NH4]+ 661.43958 255.5
[M+K]+ 682.36892 244.4
[M+H-H2O]+ 626.40302 241.1
[M+HCOO]- 688.40396 228.2
[M+CH3COO]- 702.41961 284.7
[M+Na-2H]- 664.38043 240.6
[M]+ 643.40521 229.8
[M]- 643.40631 229.8
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

No patent data available for this compound.