CID 3009740

(3s,3as,6r,6ar)-n-[1-ethyl-2,3-dioxo-3-[[(1s)-1-phenylethyl]amino]propyl]-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
C38H53N7O8
SMILES
CCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2[C@H]3CC[C@H]([C@H]3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4)OCOC
InChI
InChI=1S/C38H53N7O8/c1-8-27(33(46)37(50)41-23(6)24-12-10-9-11-13-24)42-36(49)32-25-14-15-29(53-20-52-7)26(25)19-45(32)38(51)31(22(4)5)44-35(48)30(21(2)3)43-34(47)28-18-39-16-17-40-28/h9-13,16-18,21-23,25-27,29-32H,8,14-15,19-20H2,1-7H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t23-,25-,26-,27?,29+,30-,31-,32-/m0/s1
InChIKey
AJXZDDKOWMYZKP-JLFRSSTJSA-N
Compound name
(3S,3aS,6R,6aR)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-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

735.39557 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.402846 260.1
[M+Na]+ 758.384788 261.9
[M-H]- 734.388294 262.0
[M+NH4]+ 753.429393 262.7
[M+K]+ 774.358728 257.1
[M+H-H2O]+ 718.392830 237.3
[M+HCOO]- 780.393771 263.5
[M+CH3COO]- 794.409421 296.8
[M+Na-2H]- 756.370236 279.3
[M]+ 735.39502142 296.5
[M]- 735.39611858 296.5
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.