CID 506670

[(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] n-(1,3-benzodioxol-5-yl)carbamate

Structural Information

Molecular Formula
C32H41N7O9
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)OC(=O)NC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C32H41N7O9/c1-6-19(15-40)35-29(42)23-12-21(48-32(45)36-20-7-8-24-25(11-20)47-16-46-24)14-39(23)31(44)27(18(4)5)38-30(43)26(17(2)3)37-28(41)22-13-33-9-10-34-22/h7-11,13,15,17-19,21,23,26-27H,6,12,14,16H2,1-5H3,(H,35,42)(H,36,45)(H,37,41)(H,38,43)/t19-,21+,23-,26-,27-/m0/s1
InChIKey
JGHPHKJKTWKCDD-QQVXGIGNSA-N
Compound name
[(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] N-(1,3-benzodioxol-5-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.2966 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.30388 250.7
[M+Na]+ 690.28582 250.5
[M-H]- 666.28932 250.7
[M+NH4]+ 685.33042 252.5
[M+K]+ 706.25976 250.1
[M+H-H2O]+ 650.29386 232.5
[M+HCOO]- 712.29480 253.5
[M+CH3COO]- 726.31045 283.1
[M+Na-2H]- 688.27127 268.7
[M]+ 667.29605 281.8
[M]- 667.29715 281.8
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.