CID 15955407

Schembl13091880

Structural Information

Molecular Formula
C41H57N7O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2C3CCCC3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C41H57N7O6/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/h7,9-10,15-16,21-23,25,27-30,32-33,35H,6,8,11-14,17-20,24H2,1-5H3,(H,44,53)(H,45,52)(H,46,50)(H,47,51)/t25-,28?,29?,30?,32-,33-,35+/m0/s1
InChIKey
HXTMIBPLBAXENS-DLRVJSEUSA-N
Compound name
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

743.437 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.44428 259.4
[M+Na]+ 766.42622 262.3
[M-H]- 742.42972 260.1
[M+NH4]+ 761.47082 261.9
[M+K]+ 782.40016 258.1
[M+H-H2O]+ 726.43426 248.3
[M+HCOO]- 788.43520 262.7
[M+CH3COO]- 802.45085 295.3
[M+Na-2H]- 764.41167 277.4
[M]+ 743.43645 293.4
[M]- 743.43755 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

patents stripe