CID 101223813

1,14-dihydroxy-9-(4-hydroxyphenyl)-22-phenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione

Structural Information

Molecular Formula
C38H22O7
SMILES
C1=CC=C(C=C1)C2=C3C4=C(C=C2)C=CC5=C4C6C7C8=C(C=CC9=C8C(=C(C=C9)C1=CC=C(C=C1)O)C(=O)C7(O5)O)OC6(C3=O)O
InChI
InChI=1S/C38H22O7/c39-22-12-6-19(7-13-22)24-15-9-21-11-17-26-32-28(21)30(24)36(41)38(43)34(32)33-31-25(45-38)16-10-20-8-14-23(18-4-2-1-3-5-18)29(27(20)31)35(40)37(33,42)44-26/h1-17,33-34,39,42-43H
InChIKey
XZCJFUARCWOJON-UHFFFAOYSA-N
Compound name
1,14-dihydroxy-9-(4-hydroxyphenyl)-22-phenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.13654 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.14382 230.0
[M+Na]+ 613.12576 235.0
[M-H]- 589.12926 237.1
[M+NH4]+ 608.17036 236.8
[M+K]+ 629.09970 233.0
[M+H-H2O]+ 573.13380 208.3
[M+HCOO]- 635.13474 228.1
[M+CH3COO]- 649.15039 233.0
[M+Na-2H]- 611.11121 235.6
[M]+ 590.13599 233.5
[M]- 590.13709 233.5
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

No patent data available for this compound.