CID 154699646

Ns00117395

Structural Information

Molecular Formula
C24H27NO6S
SMILES
CC1=C(C2=C(CC[C@@](O2)(C)COC3=CC=C(C=C3)C[C@@H](C(=O)N=C=O)SO)C(=C1O)C)C
InChI
InChI=1S/C24H27NO6S/c1-14-15(2)22-19(16(3)21(14)27)9-10-24(4,31-22)12-30-18-7-5-17(6-8-18)11-20(32-29)23(28)25-13-26/h5-8,20,27,29H,9-12H2,1-4H3/t20-,24-/m0/s1
InChIKey
HMEBITABBUPZPK-RDPSFJRHSA-N
Compound name
(2S)-2-hydroxysulfanyl-3-[4-[[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]propanoyl isocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.1559 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.16318 207.6
[M+Na]+ 480.14512 218.2
[M+NH4]+ 475.18972 213.8
[M+K]+ 496.11906 209.2
[M-H]- 456.14862 211.3
[M+Na-2H]- 478.13057 211.7
[M]+ 457.15535 210.6
[M]- 457.15645 210.6
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.