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]+ 567.316376 229.2
[M+Na]+ 589.298318 231.9
[M-H]- 565.301824 233.7
[M+NH4]+ 584.342923 241.3
[M+K]+ 605.272258 230.7
[M+H-H2O]+ 549.306360 225.8
[M+HCOO]- 611.307301 224.0
[M+CH3COO]- 625.322951 247.6
[M+Na-2H]- 587.283766 225.2
[M]+ 566.30855142 225.5
[M]- 566.30964858 225.5
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.