CID 3006178

(4r)-3-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(3s,4s)-3-hydroxychroman-4-yl]amino]-5-oxo-pentanoyl]-n-[(4,6-dimethylpyrimidin-5-yl)methyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C34H41N5O6S
SMILES
CC1=C(C(=NC=N1)C)CNC(=O)[C@@H]2C(SCN2C(=O)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](COC5=CC=CC=C45)O)O)(C)C
InChI
InChI=1S/C34H41N5O6S/c1-20-25(21(2)37-18-36-20)16-35-32(43)30-34(3,4)46-19-39(30)33(44)26(40)15-23(14-22-10-6-5-7-11-22)31(42)38-29-24-12-8-9-13-28(24)45-17-27(29)41/h5-13,18,23,26-27,29-30,40-41H,14-17,19H2,1-4H3,(H,35,43)(H,38,42)/t23-,26+,27-,29+,30-/m1/s1
InChIKey
YWCLDUJMBMNGNZ-ZSTMXQQGSA-N
Compound name
(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-N-[(4,6-dimethylpyrimidin-5-yl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.2778 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.28508 247.9
[M+Na]+ 670.26702 246.7
[M-H]- 646.27052 253.9
[M+NH4]+ 665.31162 245.2
[M+K]+ 686.24096 244.3
[M+H-H2O]+ 630.27506 238.1
[M+HCOO]- 692.27600 249.1
[M+CH3COO]- 706.29165 269.7
[M+Na-2H]- 668.25247 242.4
[M]+ 647.27725 248.5
[M]- 647.27835 248.5
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.