CID 162852460

(8s,9r,10s,11s,12r,17s)-4,5,9,10,11,19,21,24-octahydroxy-17-(4-hydroxyphenyl)-7,14,25,27-tetraoxapentacyclo[16.6.2.12,6.18,12.022,26]octacosa-1(24),2,4,6(28),18,20,22(26)-heptaene-15,23-dione

Structural Information

Molecular Formula
C30H26O15
SMILES
C1[C@H](C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC(=C(C(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC1=O)O)O)O)O)O)O)O)C6=CC=C(C=C6)O
InChI
InChI=1S/C30H26O15/c31-12-3-1-10(2-4-12)13-7-19(35)42-9-18-23(37)25(39)27(41)30(44-18)43-17-6-11(5-16(34)22(17)36)28-26(40)24(38)21-15(33)8-14(32)20(13)29(21)45-28/h1-6,8,13,18,23,25,27,30-34,36-37,39-41H,7,9H2/t13-,18+,23+,25-,27+,30+/m0/s1
InChIKey
GZTPVMNTZSEVRQ-VDCUAPMMSA-N
Compound name
(8S,9R,10S,11S,12R,17S)-4,5,9,10,11,19,21,24-octahydroxy-17-(4-hydroxyphenyl)-7,14,25,27-tetraoxapentacyclo[16.6.2.12,6.18,12.022,26]octacosa-1(24),2,4,6(28),18,20,22(26)-heptaene-15,23-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.1272 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.13448 243.8
[M+Na]+ 649.11642 248.2
[M-H]- 625.11992 238.6
[M+NH4]+ 644.16102 244.9
[M+K]+ 665.09036 240.5
[M+H-H2O]+ 609.12446 233.9
[M+HCOO]- 671.12540 246.7
[M+CH3COO]- 685.14105 250.5
[M+Na-2H]- 647.10187 261.2
[M]+ 626.12665 256.9
[M]- 626.12775 256.9
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.