CID 6482411

[[(3s)-3-[[(2s)-3-cyclohexyl-2-[[(3s)-3-methyl-2-[[(2s)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxo-pentanoyl]amino]methanesulfonic acid

Structural Information

Molecular Formula
C32H51N7O9S
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCS(=O)(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2=NC=CN=C2
InChI
InChI=1S/C32H51N7O9S/c1-6-20(5)26(39-29(42)23(15-19(3)4)37-30(43)25-17-33-13-14-34-25)31(44)38-24(16-21-11-9-8-10-12-21)28(41)36-22(7-2)27(40)32(45)35-18-49(46,47)48/h13-14,17,19-24,26H,6-12,15-16,18H2,1-5H3,(H,35,45)(H,36,41)(H,37,43)(H,38,44)(H,39,42)(H,46,47,48)/t20-,22-,23-,24-,26?/m0/s1
InChIKey
HVDYATMLRZBZMT-NYLRMYFJSA-N
Compound name
[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[(3S)-3-methyl-2-[[(2S)-4-methyl-2-(pyrazine-2-carbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2-oxopentanoyl]amino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

709.3469 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.35418 248.7
[M+Na]+ 732.33612 249.2
[M-H]- 708.33962 249.5
[M+NH4]+ 727.38072 250.7
[M+K]+ 748.31006 239.5
[M+H-H2O]+ 692.34416 227.0
[M+HCOO]- 754.34510 251.8
[M+CH3COO]- 768.36075 288.6
[M+Na-2H]- 730.32157 277.9
[M]+ 709.34635 285.5
[M]- 709.34745 285.5
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.