CID 154699826

Ns00117556

Structural Information

Molecular Formula
C30H35NO11S
SMILES
CC1=C(C(=C(C2=C1OC(CC2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI
InChI=1S/C30H35NO11S/c1-13-14(2)24-18(15(3)23(13)40-28-22(34)20(32)21(33)25(41-28)27(36)37)9-10-30(4,42-24)12-39-17-7-5-16(6-8-17)11-19-26(35)31-29(38)43-19/h5-8,19-22,25,28,32-34H,9-12H2,1-4H3,(H,36,37)(H,31,35,38)/t19?,20-,21-,22+,25-,28?,30?/m0/s1
InChIKey
NUTWTXPQUHCSIQ-JROBZXJDSA-N
Compound name
(2S,3S,4S,5R)-6-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.19305 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.20033 239.8
[M+Na]+ 640.18227 242.1
[M-H]- 616.18577 246.1
[M+NH4]+ 635.22687 239.1
[M+K]+ 656.15621 242.1
[M+H-H2O]+ 600.19031 233.0
[M+HCOO]- 662.19125 237.4
[M+CH3COO]- 676.20690 258.9
[M+Na-2H]- 638.16772 232.9
[M]+ 617.19250 243.3
[M]- 617.19360 243.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.