CID 3009733

(2s)-2-[[3-[[(3s,3as,6ar)-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-carbonyl]amino]-2-oxo-pentanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C37H49N7O8
SMILES
CCC(C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=CN=C4
InChI
InChI=1S/C37H49N7O8/c1-6-25(31(45)35(49)41-26(37(51)52)17-22-11-8-7-9-12-22)40-34(48)30-24-14-10-13-23(24)19-44(30)36(50)29(21(4)5)43-33(47)28(20(2)3)42-32(46)27-18-38-15-16-39-27/h7-9,11-12,15-16,18,20-21,23-26,28-30H,6,10,13-14,17,19H2,1-5H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t23-,24-,25?,26-,28-,29-,30-/m0/s1
InChIKey
LFTAQBKPDHCGCT-UYSZQTILSA-N
Compound name
(2S)-2-[[3-[[(3S,3aS,6aR)-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-carbonyl]amino]-2-oxopentanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

719.36426 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.37154 254.1
[M+Na]+ 742.35348 255.2
[M-H]- 718.35698 256.4
[M+NH4]+ 737.39808 256.7
[M+K]+ 758.32742 251.3
[M+H-H2O]+ 702.36152 230.7
[M+HCOO]- 764.36246 257.5
[M+CH3COO]- 778.37811 291.6
[M+Na-2H]- 740.33893 273.6
[M]+ 719.36371 291.9
[M]- 719.36481 291.9
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.