CID 127322

Spirocardin b

Structural Information

Molecular Formula
C20H32O6
SMILES
CC1C(C(=O)C2(C(C1(C)CC(C3(CO3)C(CO)O)O)CCC=C2C)C)O
InChI
InChI=1S/C20H32O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,12-16,21-24H,5,7-10H2,1-4H3
InChIKey
PDPQILPMCDOHDB-UHFFFAOYSA-N
Compound name
4-[2-[2-(1,2-dihydroxyethyl)oxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-3,4,8,8a-tetramethyl-3,4a,5,6-tetrahydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

368.21988 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 182.1
[M+Na]+ 391.20910 188.8
[M-H]- 367.21260 185.2
[M+NH4]+ 386.25370 193.1
[M+K]+ 407.18304 188.0
[M+H-H2O]+ 351.21714 180.0
[M+HCOO]- 413.21808 188.3
[M+CH3COO]- 427.23373 213.7
[M+Na-2H]- 389.19455 183.0
[M]+ 368.21933 185.0
[M]- 368.22043 185.0
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