CID 504190

Chembl13256

Structural Information

Molecular Formula
C33H51N7O8
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)O)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C33H51N7O8/c1-6-20(5)27(40-30(45)23(15-19(3)4)38-31(46)25-17-34-13-14-35-25)32(47)39-24(16-21-11-9-8-10-12-21)29(44)37-22(7-2)28(43)33(48)36-18-26(41)42/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H,36,48)(H,37,44)(H,38,46)(H,39,47)(H,40,45)(H,41,42)/t20-,22-,23-,24-,27-/m0/s1
InChIKey
MTSMEDVBUOTBEJ-DHXJALRNSA-N
Compound name
2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

673.3799 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.38718 253.2
[M+Na]+ 696.36912 251.6
[M-H]- 672.37262 253.4
[M+NH4]+ 691.41372 254.3
[M+K]+ 712.34306 243.4
[M+H-H2O]+ 656.37716 230.4
[M+HCOO]- 718.37810 223.0
[M+CH3COO]- 732.39375 287.5
[M+Na-2H]- 694.35457 282.7
[M]+ 673.37935 288.1
[M]- 673.38045 288.1
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

No patent data available for this compound.