CID 5742615

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

Structural Information

Molecular Formula
C32H38N4O6S2
SMILES
CC1=C(N=CS1)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/C32H38N4O6S2/c1-19-23(34-17-43-19)15-33-30(40)28-32(2,3)44-18-36(28)31(41)24(37)14-21(13-20-9-5-4-6-10-20)29(39)35-27-22-11-7-8-12-26(22)42-16-25(27)38/h4-12,17,21,24-25,27-28,37-38H,13-16,18H2,1-3H3,(H,33,40)(H,35,39)/t21-,24+,25-,27+,28-/m1/s1
InChIKey
XBHWABSYSUYHIQ-AHKXSMEFSA-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]-5,5-dimethyl-N-[(5-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.22327 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.23055 240.4
[M+Na]+ 661.21249 239.3
[M-H]- 637.21599 247.3
[M+NH4]+ 656.25709 241.9
[M+K]+ 677.18643 237.0
[M+H-H2O]+ 621.22053 234.8
[M+HCOO]- 683.22147 240.1
[M+CH3COO]- 697.23712 262.5
[M+Na-2H]- 659.19794 235.4
[M]+ 638.22272 242.4
[M]- 638.22382 242.4
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.