CID 12880072

1h-3b,8-(epoxyethano)cyclopent[a]inden-10-one, 3a,4,5,6,7,7a,8,8a-octahydro-3a,4,7a,8a-tetrahydroxy-2-(2-hydroxy-1-methylethyl)-3,5,8-trimethyl-

Structural Information

Molecular Formula
C20H30O7
SMILES
CC1CCC2(C3(CC(=O)OC2(C1O)C4(C3(CC(=C4C)C(C)CO)O)O)C)O
InChI
InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3
InChIKey
WIFHAKQJYHVTQK-UHFFFAOYSA-N
Compound name
2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

382.19916 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.206436 184.1
[M+Na]+ 405.188378 192.6
[M-H]- 381.191884 184.7
[M+NH4]+ 400.232983 207.6
[M+K]+ 421.162318 188.9
[M+H-H2O]+ 365.196420 184.1
[M+HCOO]- 427.197361 189.0
[M+CH3COO]- 441.213011 211.5
[M+Na-2H]- 403.173826 187.2
[M]+ 382.19861142 184.6
[M]- 382.19970858 184.6
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