CID 499586

Nsc686560

Structural Information

Molecular Formula
C40H54O7S
SMILES
CCOC1=C(C=C2CCC3C(C2=C1)CCC4(C3CCC4OS(=O)OC5CCC6C5(CCC7C6CCC8=CC(=C(C=C78)OCC)O)C)C)O
InChI
InChI=1S/C40H54O7S/c1-5-44-35-21-29-23(19-33(35)41)7-9-27-25(29)15-17-39(3)31(27)11-13-37(39)46-48(43)47-38-14-12-32-28-10-8-24-20-34(42)36(45-6-2)22-30(24)26(28)16-18-40(32,38)4/h19-22,25-28,31-32,37-38,41-42H,5-18H2,1-4H3
InChIKey
CPKUBQFXUVJGTN-UHFFFAOYSA-N
Compound name
bis(2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.359 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.36628 252.7
[M+Na]+ 701.34822 251.6
[M-H]- 677.35172 256.1
[M+NH4]+ 696.39282 262.9
[M+K]+ 717.32216 247.0
[M+H-H2O]+ 661.35626 244.6
[M+HCOO]- 723.35720 244.6
[M+CH3COO]- 737.37285 253.1
[M+Na-2H]- 699.33367 245.9
[M]+ 678.35845 252.4
[M]- 678.35955 252.4
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.