CID 44889973

Moreollin

Structural Information

Molecular Formula
C35H42O8
SMILES
CCOC1C2CC3C(OC(C2=O)(C34C1C(=O)C5=C(O4)C(=C6C(=C5O)C=CC(O6)(C)C)CC=C(C)C)C/C=C(/C)\C=O)(C)C
InChI
InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12-
InChIKey
IKFKEJSONUWRCD-UNOMPAQXSA-N
Compound name
(Z)-4-[16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

590.28796 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.29524 229.7
[M+Na]+ 613.27718 234.2
[M-H]- 589.28068 231.1
[M+NH4]+ 608.32178 243.6
[M+K]+ 629.25112 232.6
[M+H-H2O]+ 573.28522 219.8
[M+HCOO]- 635.28616 224.0
[M+CH3COO]- 649.30181 268.7
[M+Na-2H]- 611.26263 230.5
[M]+ 590.28741 238.7
[M]- 590.28851 238.7
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

patents stripe