CID 22617

Bipindosid [german]

Structural Information

Molecular Formula
C29H44O10
SMILES
CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O
InChI
InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14?,16-,17+,18?,19+,21?,22-,23?,24?,25+,26+,27+,28-,29-/m0/s1
InChIKey
WRORFDCUNLGVJF-FPRZQTOGSA-N
Compound name
3-[(3S,5S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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
2
Annotation Hits

1
References

29
Patents

552.29346 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.30074 220.4
[M+Na]+ 575.28268 222.7
[M+NH4]+ 570.32728 229.1
[M+K]+ 591.25662 218.5
[M-H]- 551.28618 222.6
[M+Na-2H]- 573.26813 218.4
[M]+ 552.29291 221.2
[M]- 552.29401 221.2
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.