CID 71315528

N-[(7s)-3-(b-d-glucopyranosyloxy)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]formamide

Structural Information

Molecular Formula
C26H31NO10S
SMILES
COC1=C(C=C2CC[C@@H](C3=CC(=O)C(=CC=C3C2=C1OC)SC)NC=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C26H31NO10S/c1-34-24-17(36-26-23(33)22(32)21(31)18(10-28)37-26)8-12-4-6-15(27-11-29)14-9-16(30)19(38-3)7-5-13(14)20(12)25(24)35-2/h5,7-9,11,15,18,21-23,26,28,31-33H,4,6,10H2,1-3H3,(H,27,29)/t15-,18+,21+,22-,23+,26+/m0/s1
InChIKey
HBTNEQNKAJFDDC-MSNGREAPSA-N
Compound name
N-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.1669 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.17418 227.5
[M+Na]+ 572.15612 230.4
[M-H]- 548.15962 233.3
[M+NH4]+ 567.20072 230.6
[M+K]+ 588.13006 237.8
[M+H-H2O]+ 532.16416 222.6
[M+HCOO]- 594.16510 232.1
[M+CH3COO]- 608.18075 247.4
[M+Na-2H]- 570.14157 224.0
[M]+ 549.16635 228.5
[M]- 549.16745 228.5
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.