CID 155802180

[(2s)-1-[(2r)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] 1-[(2r)-1-[(2r)-2-[[(2s)-2-[[(2r)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C45H68N6O9
SMILES
CC(C)[C@@H](C(=O)N(C)[C@H](C(C)C)C(=O)N1CCC[C@@H]1C(=O)N2CCCC2C(=O)O[C@@H](C(C)C)C(=O)N3[C@@H](C(=CC3=O)OC)CC4=CC=CC=C4)NC(=O)[C@@H](C(C)C)N(C)C
InChI
InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)/t31-,32?,33-,36+,37-,38-,39+/m1/s1
InChIKey
LQKSHSFQQRCAFW-SPHVGREFSA-N
Compound name
[(2S)-1-[(2R)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] 1-[(2R)-1-[(2R)-2-[[(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.50476 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.51204 274.6
[M+Na]+ 859.49398 276.8
[M-H]- 835.49748 281.8
[M+NH4]+ 854.53858 278.6
[M+K]+ 875.46792 270.7
[M+H-H2O]+ 819.50202 251.9
[M+HCOO]- 881.50296 279.0
[M+CH3COO]- 895.51861 315.7
[M+Na-2H]- 857.47943 294.7
[M]+ 836.50421 315.4
[M]- 836.50531 315.4
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.