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 275.0
[M+Na]+ 861.35152 273.1
[M+NH4]+ 856.39612 274.1
[M+K]+ 877.32546 280.2
[M-H]- 837.35502 268.2
[M+Na-2H]- 859.33697 291.4
[M]+ 838.36175 272.6
[M]- 838.36285 272.6
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.