CID 15957511

Schembl10255555

Structural Information

Molecular Formula
C41H63N7O6
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](C)C1CCCCC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C41H63N7O6/c1-6-14-30(34(49)39(53)44-25(2)26-15-9-7-10-16-26)45-38(52)33-29-20-13-19-28(29)24-48(33)40(54)35(41(3,4)5)47-37(51)32(27-17-11-8-12-18-27)46-36(50)31-23-42-21-22-43-31/h21-23,25-30,32-33,35H,6-20,24H2,1-5H3,(H,44,53)(H,45,52)(H,46,50)(H,47,51)/t25-,28-,29-,30-,32-,33-,35+/m0/s1
InChIKey
CSPGKAKUCULLOM-GTXAFJROSA-N
Compound name
(3S,3aS,6aR)-N-[(3S)-1-[[(1S)-1-cyclohexylethyl]amino]-1,2-dioxohexan-3-yl]-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

749.484 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.49128 264.3
[M+Na]+ 772.47322 265.3
[M-H]- 748.47672 263.5
[M+NH4]+ 767.51782 265.6
[M+K]+ 788.44716 262.6
[M+H-H2O]+ 732.48126 239.8
[M+HCOO]- 794.48220 266.4
[M+CH3COO]- 808.49785 296.7
[M+Na-2H]- 770.45867 282.2
[M]+ 749.48345 293.3
[M]- 749.48455 293.3
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.