CID 23622211

Brn 5322099

Structural Information

Molecular Formula
C26H33NO9S
SMILES
COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
InChI
InChI=1S/C26H33NO9S/c1-33-17-9-12-5-7-15(27-26-23(32)22(31)21(30)18(11-28)36-26)14-10-16(29)19(37-4)8-6-13(14)20(12)25(35-3)24(17)34-2/h6,8-10,15,18,21-23,26-28,30-32H,5,7,11H2,1-4H3/t15-,18+,21+,22-,23+,26+/m0/s1
InChIKey
ACIAPWKOTHFOAA-MSNGREAPSA-N
Compound name
(7S)-1,2,3-trimethoxy-10-methylsulfanyl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.1876 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.19488 228.5
[M+Na]+ 558.17682 232.5
[M+NH4]+ 553.22142 230.2
[M+K]+ 574.15076 229.6
[M-H]- 534.18032 229.7
[M+Na-2H]- 556.16227 225.7
[M]+ 535.18705 229.5
[M]- 535.18815 229.5
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.