CID 506687

Allyl n-[(3r,5s)-5-[[(1s)-1-formylpropyl]carbamoyl]-1-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamate

Structural Information

Molecular Formula
C28H41N7O7
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2)NC(=O)OCC=C
InChI
InChI=1S/C28H41N7O7/c1-7-11-42-28(41)32-19-12-21(25(38)31-18(8-2)15-36)35(14-19)27(40)23(17(5)6)34-26(39)22(16(3)4)33-24(37)20-13-29-9-10-30-20/h7,9-10,13,15-19,21-23H,1,8,11-12,14H2,2-6H3,(H,31,38)(H,32,41)(H,33,37)(H,34,39)/t18-,19+,21-,22-,23-/m0/s1
InChIKey
IFKBTSQDBXDSFE-HUMDQVGNSA-N
Compound name
prop-2-enyl N-[(3R,5S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.30676 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.31404 236.5
[M+Na]+ 610.29598 231.4
[M-H]- 586.29948 238.1
[M+NH4]+ 605.34058 247.4
[M+K]+ 626.26992 233.3
[M+H-H2O]+ 570.30402 226.3
[M+HCOO]- 632.30496 227.6
[M+CH3COO]- 646.32061 269.4
[M+Na-2H]- 608.28143 226.6
[M]+ 587.30621 236.7
[M]- 587.30731 236.7
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

No patent data available for this compound.