CID 16727473

[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-n-[(1s)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl][?]carboxamide

Structural Information

Molecular Formula
C38H55N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3[C@H]4CC[C@H](C4)[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C5CCCCC5)NC(=O)C6=NC=CN=C6
InChI
InChI=1S/C38H55N7O6/c1-5-9-26(31(46)36(50)41-24-14-15-24)42-35(49)30-28-23-13-12-22(18-23)25(28)20-45(30)37(51)32(38(2,3)4)44-34(48)29(21-10-7-6-8-11-21)43-33(47)27-19-39-16-17-40-27/h16-17,19,21-26,28-30,32H,5-15,18,20H2,1-4H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t22-,23+,25-,26+,28+,29+,30+,32-/m1/s1
InChIKey
YEGHFTUGJBTDBE-VWVZMYSWSA-N
Compound name
(1S,2S,3S,6R,7R)-4-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.4214 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.42868 240.3
[M+Na]+ 728.41062 244.7
[M-H]- 704.41412 240.3
[M+NH4]+ 723.45522 242.8
[M+K]+ 744.38456 245.1
[M+H-H2O]+ 688.41866 236.4
[M+HCOO]- 750.41960 244.1
[M+CH3COO]- 764.43525 287.3
[M+Na-2H]- 726.39607 254.6
[M]+ 705.42085 266.3
[M]- 705.42195 266.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.