CID 10417262

Schembl13245472

Structural Information

Molecular Formula
C37H55N7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5
InChI
InChI=1S/C37H55N7O6/c1-5-11-25(30(45)35(49)40-24-16-17-24)41-33(47)28-20-23-14-9-10-15-27(23)44(28)36(50)31(37(2,3)4)43-34(48)29(22-12-7-6-8-13-22)42-32(46)26-21-38-18-19-39-26/h18-19,21-25,27-29,31H,5-17,20H2,1-4H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t23?,25-,27?,28-,29-,31+/m0/s1
InChIKey
YOMGDTLUBPVTAN-BEFLYBDBSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

693.4214 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.42868 241.1
[M+Na]+ 716.41062 232.1
[M-H]- 692.41412 246.2
[M+NH4]+ 711.45522 231.5
[M+K]+ 732.38456 230.6
[M+H-H2O]+ 676.41866 234.1
[M+HCOO]- 738.41960 243.5
[M+CH3COO]- 752.43525 286.0
[M+Na-2H]- 714.39607 233.7
[M]+ 693.42085 235.7
[M]- 693.42195 235.7
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