CID 87271666

Schembl1650269

Structural Information

Molecular Formula
C31H36N2O11
SMILES
CC1=C(C=CC2=C1OC(=O)C(C2=O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O
InChI
InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,21,23,25-26,29,34,36H,8H2,1-6H3,(H2,32,39)(H,33,37)
InChIKey
NCRNFXDIIHROHW-UHFFFAOYSA-N
Compound name
[5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2,4-dioxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

612.23193 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.239206 245.9
[M+Na]+ 635.221148 248.7
[M-H]- 611.224654 253.8
[M+NH4]+ 630.265753 245.8
[M+K]+ 651.195088 251.6
[M+H-H2O]+ 595.229190 236.1
[M+HCOO]- 657.230131 253.5
[M+CH3COO]- 671.245781 273.0
[M+Na-2H]- 633.206596 269.7
[M]+ 612.23138142 250.6
[M]- 612.23247858 250.6
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.