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
3
Annotation Hits

1
References

18
Patents

552.29346 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.300736 226.7
[M+Na]+ 575.282678 229.5
[M-H]- 551.286184 230.2
[M+NH4]+ 570.327283 238.8
[M+K]+ 591.256618 227.9
[M+H-H2O]+ 535.290720 223.8
[M+HCOO]- 597.291661 220.4
[M+CH3COO]- 611.307311 230.1
[M+Na-2H]- 573.268126 222.9
[M]+ 552.29291142 221.4
[M]- 552.29400858 221.4
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.