CID 3078640

Physodine b

Structural Information

Molecular Formula
C41H58O18
SMILES
CC1C(C(C(C(O1)OC2CC3(CCC4C(C3(CC2OC(=O)C)C=O)CCC5(C4(CCC5C6=COC(=O)C=C6)O)C)O)OC(=O)C)OC)OC7C(C(C(C(O7)CO)O)O)O
InChI
InChI=1S/C41H58O18/c1-19-33(59-36-32(49)31(48)30(47)28(16-42)58-36)34(52-5)35(56-21(3)45)37(54-19)57-27-15-40(50)12-9-25-24(39(40,18-43)14-26(27)55-20(2)44)8-11-38(4)23(10-13-41(25,38)51)22-6-7-29(46)53-17-22/h6-7,17-19,23-28,30-37,42,47-51H,8-16H2,1-5H3
InChIKey
VQVTXWYVJLGLMY-UHFFFAOYSA-N
Compound name
[3-[3-acetyloxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.3623 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.36958 277.7
[M+Na]+ 861.35152 278.8
[M-H]- 837.35502 275.5
[M+NH4]+ 856.39612 278.2
[M+K]+ 877.32546 273.6
[M+H-H2O]+ 821.35956 269.4
[M+HCOO]- 883.36050 279.3
[M+CH3COO]- 897.37615 282.4
[M+Na-2H]- 859.33697 298.5
[M]+ 838.36175 282.5
[M]- 838.36285 282.5
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.