CID 15955397

(3s)-n-[1-(2-anilino-2-oxo-acetyl)butyl]-6-(methoxymethoxy)-2-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide

Structural Information

Molecular Formula
C37H51N7O8
SMILES
CCCC(C(=O)C(=O)NC1=CC=CC=C1)NC(=O)[C@@H]2C3CCC(C3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)OCOC
InChI
InChI=1S/C37H51N7O8/c1-7-11-26(32(45)36(49)40-23-12-9-8-10-13-23)41-35(48)31-24-14-15-28(52-20-51-6)25(24)19-44(31)37(50)30(22(4)5)43-34(47)29(21(2)3)42-33(46)27-18-38-16-17-39-27/h8-10,12-13,16-18,21-22,24-26,28-31H,7,11,14-15,19-20H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t24?,25?,26?,28?,29-,30-,31-/m0/s1
InChIKey
NVCAVIAKLYOXKE-PCINQVRQSA-N
Compound name
(3S)-N-(1-anilino-1,2-dioxohexan-3-yl)-6-(methoxymethoxy)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-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

0
Patents

721.3799 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.38718 257.3
[M+Na]+ 744.36912 259.2
[M-H]- 720.37262 258.3
[M+NH4]+ 739.41372 259.6
[M+K]+ 760.34306 254.7
[M+H-H2O]+ 704.37716 234.7
[M+HCOO]- 766.37810 260.5
[M+CH3COO]- 780.39375 293.5
[M+Na-2H]- 742.35457 275.4
[M]+ 721.37935 291.5
[M]- 721.38045 291.5
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

No patent data available for this compound.