CID 504185

Chembl13447

Structural Information

Molecular Formula
C38H55N7O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C38H55N7O6/c1-6-25(5)32(45-35(48)29(20-24(3)4)43-36(49)31-23-39-18-19-40-31)37(50)44-30(21-26-14-10-8-11-15-26)34(47)42-28(7-2)33(46)38(51)41-22-27-16-12-9-13-17-27/h9,12-13,16-19,23-26,28-30,32H,6-8,10-11,14-15,20-22H2,1-5H3,(H,41,51)(H,42,47)(H,43,49)(H,44,50)(H,45,48)/t25-,28-,29-,30-,32-/m0/s1
InChIKey
LPBCOZYJBRHXCB-HNXJGGLFSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-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

705.4214 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.42868 261.2
[M+Na]+ 728.41062 248.9
[M-H]- 704.41412 263.6
[M+NH4]+ 723.45522 252.6
[M+K]+ 744.38456 251.3
[M+H-H2O]+ 688.41866 249.2
[M+HCOO]- 750.41960 268.2
[M+CH3COO]- 764.43525 294.4
[M+Na-2H]- 726.39607 291.8
[M]+ 705.42085 256.6
[M]- 705.42195 256.6
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.