CID 5742613

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

Structural Information

Molecular Formula
C32H37N3O7S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](COC4=CC=CC=C34)O)O)C(=O)NCC5=COC=C5)C
InChI
InChI=1S/C32H37N3O7S/c1-32(2)28(30(39)33-16-21-12-13-41-17-21)35(19-43-32)31(40)24(36)15-22(14-20-8-4-3-5-9-20)29(38)34-27-23-10-6-7-11-26(23)42-18-25(27)37/h3-13,17,22,24-25,27-28,36-37H,14-16,18-19H2,1-2H3,(H,33,39)(H,34,38)/t22-,24+,25-,27+,28-/m1/s1
InChIKey
QXTNZFRVEJOOIU-KRCXVZKXSA-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-(furan-3-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.2352 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.24248 240.1
[M+Na]+ 630.22442 238.2
[M-H]- 606.22792 249.4
[M+NH4]+ 625.26902 242.0
[M+K]+ 646.19836 238.2
[M+H-H2O]+ 590.23246 233.5
[M+HCOO]- 652.23340 244.9
[M+CH3COO]- 666.24905 258.7
[M+Na-2H]- 628.20987 234.3
[M]+ 607.23465 241.4
[M]- 607.23575 241.4
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.