CID 10122497

Schembl464010

Structural Information

Molecular Formula
C35H51N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C35H51N7O6/c1-5-9-24(28(43)33(47)38-22-14-15-22)39-32(46)27-23-13-8-12-21(23)19-42(27)34(48)29(35(2,3)4)41-31(45)26(20-10-6-7-11-20)40-30(44)25-18-36-16-17-37-25/h16-18,20-24,26-27,29H,5-15,19H2,1-4H3,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t21-,23-,24-,26-,27-,29+/m0/s1
InChIKey
QXYDEFUHQLABFC-LDKNAHNTSA-N
Compound name
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-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

8
Patents

665.3901 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.39738 235.3
[M+Na]+ 688.37932 228.0
[M-H]- 664.38282 243.3
[M+NH4]+ 683.42392 230.8
[M+K]+ 704.35326 226.8
[M+H-H2O]+ 648.38736 230.7
[M+HCOO]- 710.38830 242.4
[M+CH3COO]- 724.40395 278.5
[M+Na-2H]- 686.36477 247.0
[M]+ 665.38955 233.6
[M]- 665.39065 233.6
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

patents stripe