CID 201559

Bipindaloside

Structural Information

Molecular Formula
C30H46O10
SMILES
CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)C)O)OC)O
InChI
InChI=1S/C30H46O10/c1-15-23(33)25(37-4)24(34)26(39-15)40-17-5-8-27(2)22-19(6-9-29(27,35)12-17)30(36)10-7-18(16-11-21(32)38-14-16)28(30,3)13-20(22)31/h11,15,17-20,22-26,31,33-36H,5-10,12-14H2,1-4H3
InChIKey
IGCZNTHBCXYVIT-UHFFFAOYSA-N
Compound name
3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,11,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.3091 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.31638 224.5
[M+Na]+ 589.29832 227.1
[M+NH4]+ 584.34292 233.4
[M+K]+ 605.27226 222.5
[M-H]- 565.30182 227.1
[M+Na-2H]- 587.28377 222.7
[M]+ 566.30855 225.6
[M]- 566.30965 225.6
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.