CID 170989938

Kinenzoline

Structural Information

Molecular Formula
C38H59N5O8S
SMILES
CC(C)C[C@@H](C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H](C1=N[C@](CS1)(C)C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)OC)C(C)C)N(C)C
InChI
InChI=1S/C38H59N5O8S/c1-22(2)19-29(41(8)9)36(48)51-31(24(5)6)34(46)42(10)30(23(3)4)32-40-38(7,21-52-32)37(49)39-27(20-25-14-16-26(44)17-15-25)33(45)43-18-12-13-28(43)35(47)50-11/h14-17,22-24,27-31,44H,12-13,18-21H2,1-11H3,(H,39,49)/t27-,28+,29+,30+,31+,38+/m1/s1
InChIKey
AHUUYAGVIJMTQY-SIMXGCASSA-N
Compound name
methyl (2S)-1-[(2R)-2-[[(4R)-2-[(1S)-1-[[(2S)-2-[(2S)-2-(dimethylamino)-4-methylpentanoyl]oxy-3-methylbutanoyl]-methylamino]-2-methylpropyl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

745.40845 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.41573 267.8
[M+Na]+ 768.39767 258.8
[M-H]- 744.40117 273.5
[M+NH4]+ 763.44227 293.8
[M+K]+ 784.37161 265.1
[M+H-H2O]+ 728.40571 262.8
[M+HCOO]- 790.40665 257.1
[M+CH3COO]- 804.42230 296.2
[M+Na-2H]- 766.38312 274.7
[M]+ 745.40790 293.8
[M]- 745.40900 293.8
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.