CID 86576007

(2r,6r,12r,14r,18s,24r)-9-chloro-6,12,14,18,24-pentahydroxy-2-methoxy-22-methyl-4,16,20,23-tetraoxahexacyclo[15.3.2.17,11.110,15.115,18.01,19]pentacosa-7(25),8,10,17(22)-tetraene-3,21-dione

Structural Information

Molecular Formula
C23H23ClO12
SMILES
CC1=C2[C@@]3(C4C(C1=O)(O4)[C@H](C(=O)OC[C@@H](C5=CC6=C([C@H](C(O2)(O3)[C@@H](C[C@H]6O)O)O)C(=C5)Cl)O)OC)O
InChI
InChI=1S/C23H23ClO12/c1-7-15(28)21-18(32-2)19(30)33-6-12(26)8-3-9-11(25)5-13(27)23(16(29)14(9)10(24)4-8)34-17(7)22(31,36-23)20(21)35-21/h3-4,11-13,16,18,20,25-27,29,31H,5-6H2,1-2H3/t11-,12+,13-,16-,18+,20?,21?,22-,23?/m1/s1
InChIKey
OWTWWXUISQIJBU-BCESUENVSA-N
Compound name
(2R,6R,12R,14R,18S,24R)-9-chloro-6,12,14,18,24-pentahydroxy-2-methoxy-22-methyl-4,16,20,23-tetraoxahexacyclo[15.3.2.17,11.110,15.115,18.01,19]pentacosa-7(25),8,10,17(22)-tetraene-3,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.0878 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.09508 198.8
[M+Na]+ 549.07702 199.1
[M-H]- 525.08052 191.4
[M+NH4]+ 544.12162 196.7
[M+K]+ 565.05096 183.1
[M+H-H2O]+ 509.08506 185.7
[M+HCOO]- 571.08600 199.6
[M+CH3COO]- 585.10165 204.0
[M+Na-2H]- 547.06247 208.1
[M]+ 526.08725 198.6
[M]- 526.08835 198.6
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.