CID 171119314

Arthriniumsteroid a

Structural Information

Molecular Formula
C22H30O6
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)CC[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CO)O)C)C)O
InChI
InChI=1S/C22H30O6/c1-11-6-13-14-8-16(25)15-7-12(24)4-5-19(15,2)22(14)18(28-22)9-20(13,3)21(11,27)17(26)10-23/h7,11,13-14,16,18,23,25,27H,4-6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19+,20+,21+,22-/m1/s1
InChIKey
PGYFXSDKVXFFAN-LWQOSQCCSA-N
Compound name
(1S,2S,8S,10S,11S,13R,14R,15S,17S)-8,14-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.20422 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.21150 189.4
[M+Na]+ 413.19344 198.1
[M-H]- 389.19694 193.1
[M+NH4]+ 408.23804 205.8
[M+K]+ 429.16738 195.4
[M+H-H2O]+ 373.20148 187.0
[M+HCOO]- 435.20242 191.5
[M+CH3COO]- 449.21807 197.4
[M+Na-2H]- 411.17889 191.9
[M]+ 390.20367 191.9
[M]- 390.20477 191.9
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.