CID 504189

Chembl276488

Structural Information

Molecular Formula
C33H52N8O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C33H52N8O7/c1-6-20(5)27(41-30(45)23(15-19(3)4)39-31(46)25-17-35-13-14-36-25)32(47)40-24(16-21-11-9-8-10-12-21)29(44)38-22(7-2)28(43)33(48)37-18-26(34)42/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H2,34,42)(H,37,48)(H,38,44)(H,39,46)(H,40,47)(H,41,45)/t20-,22-,23-,24-,27-/m0/s1
InChIKey
KQALCRPMBIPVPP-DHXJALRNSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S)-1-[(2-amino-2-oxoethyl)amino]-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

672.3959 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.40318 256.1
[M+Na]+ 695.38512 254.6
[M-H]- 671.38862 256.3
[M+NH4]+ 690.42972 257.5
[M+K]+ 711.35906 247.4
[M+H-H2O]+ 655.39316 233.3
[M+HCOO]- 717.39410 258.4
[M+CH3COO]- 731.40975 292.1
[M+Na-2H]- 693.37057 287.3
[M]+ 672.39535 293.4
[M]- 672.39645 293.4
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.