CID 5742609

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

Structural Information

Molecular Formula
C32H38N4O7S
SMILES
CC1=NOC(=C1)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/C32H38N4O7S/c1-19-13-22(43-35-19)16-33-30(40)28-32(2,3)44-18-36(28)31(41)24(37)15-21(14-20-9-5-4-6-10-20)29(39)34-27-23-11-7-8-12-26(23)42-17-25(27)38/h4-13,21,24-25,27-28,37-38H,14-18H2,1-3H3,(H,33,40)(H,34,39)/t21-,24+,25-,27+,28-/m1/s1
InChIKey
LNOWRFBCTJWUBD-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-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.2461 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.25338 242.5
[M+Na]+ 645.23532 241.4
[M-H]- 621.23882 251.2
[M+NH4]+ 640.27992 242.8
[M+K]+ 661.20926 241.4
[M+H-H2O]+ 605.24336 235.5
[M+HCOO]- 667.24430 246.1
[M+CH3COO]- 681.25995 262.7
[M+Na-2H]- 643.22077 236.2
[M]+ 622.24555 244.8
[M]- 622.24665 244.8
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.