CID 5481973

Neocyclomorusin

Structural Information

Molecular Formula
C25H24O7
SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C
InChI
InChI=1S/C25H24O7/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3
InChIKey
BKIVBOLDWRIFMA-UHFFFAOYSA-N
Compound name
11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

436.1522 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.15948 203.1
[M+Na]+ 459.14142 212.6
[M-H]- 435.14492 210.8
[M+NH4]+ 454.18602 213.0
[M+K]+ 475.11536 216.1
[M+H-H2O]+ 419.14946 197.3
[M+HCOO]- 481.15040 210.4
[M+CH3COO]- 495.16605 212.0
[M+Na-2H]- 457.12687 210.1
[M]+ 436.15165 206.5
[M]- 436.15275 206.5
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.