CID 6917708

Acrihellin

Structural Information

Molecular Formula
C29H38O7
SMILES
CC(=CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O)C
InChI
InChI=1S/C29H38O7/c1-18(2)14-25(32)36-20-6-11-27(17-30)22-7-10-26(3)21(19-4-5-24(31)35-16-19)9-13-29(26,34)23(22)8-12-28(27,33)15-20/h4-5,14,16-17,20-23,33-34H,6-13,15H2,1-3H3/t20-,21+,22-,23+,26+,27-,28-,29-/m0/s1
InChIKey
RIOSSPWEPWYRLD-SBQWKNPYSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

48
Patents

498.26175 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.26903 218.2
[M+Na]+ 521.25097 222.1
[M-H]- 497.25447 222.7
[M+NH4]+ 516.29557 234.1
[M+K]+ 537.22491 218.5
[M+H-H2O]+ 481.25901 211.1
[M+HCOO]- 543.25995 220.8
[M+CH3COO]- 557.27560 236.2
[M+Na-2H]- 519.23642 217.2
[M]+ 498.26120 214.9
[M]- 498.26230 214.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe