CID 86577491

(2r,7s,13r,15r,19s,26r)-10-chloro-7,13,15,19,26-pentahydroxy-2-methoxy-21-methyl-4,18,23,25-tetraoxahexacyclo[17.3.2.18,12.111,16.116,20.01,24]heptacosa-8(27),9,11,20-tetraene-3,22-dione

Structural Information

Molecular Formula
C25H27ClO12
SMILES
CC1=C2[C@@]3(C4C(C1=O)(O4)[C@H](C(=O)OCC[C@@H](C5=CC6=C([C@H](C(O2)(CO3)[C@@H](C[C@H]6O)O)O)C(=C5)Cl)O)OC)O
InChI
InChI=1S/C25H27ClO12/c1-9-17(30)24-20(34-2)21(32)35-4-3-13(27)10-5-11-14(28)7-15(29)23(18(31)16(11)12(26)6-10)8-36-25(33,19(9)37-23)22(24)38-24/h5-6,13-15,18,20,22,27-29,31,33H,3-4,7-8H2,1-2H3/t13-,14+,15+,18+,20-,22?,23?,24?,25+/m0/s1
InChIKey
VQAOQWPBIWCGNX-SJPPRAFESA-N
Compound name
(2R,7S,13R,15R,19S,26R)-10-chloro-7,13,15,19,26-pentahydroxy-2-methoxy-21-methyl-4,18,23,25-tetraoxahexacyclo[17.3.2.18,12.111,16.116,20.01,24]heptacosa-8(27),9,11,20-tetraene-3,22-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.1191 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.12638 232.6
[M+Na]+ 577.10832 236.6
[M-H]- 553.11182 225.2
[M+NH4]+ 572.15292 230.7
[M+K]+ 593.08226 210.1
[M+H-H2O]+ 537.11636 217.5
[M+HCOO]- 599.11730 232.9
[M+CH3COO]- 613.13295 236.3
[M+Na-2H]- 575.09377 239.8
[M]+ 554.11855 233.6
[M]- 554.11965 233.6
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.