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]+ 736.40285 260.1
[M+Na]+ 758.38479 261.9
[M-H]- 734.38829 262.0
[M+NH4]+ 753.42939 262.7
[M+K]+ 774.35873 257.1
[M+H-H2O]+ 718.39283 237.3
[M+HCOO]- 780.39377 263.5
[M+CH3COO]- 794.40942 296.8
[M+Na-2H]- 756.37024 279.3
[M]+ 735.39502 296.5
[M]- 735.39612 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.