CID 5281394

Chartreusin

Structural Information

Molecular Formula
C32H32O14
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)O
InChI
InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1
InChIKey
PONPPNYZKHNPKZ-RYBWXQSLSA-N
Compound name
3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

46
References

542
Patents

640.1792 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.18648 241.7
[M+Na]+ 663.16842 246.6
[M-H]- 639.17192 238.6
[M+NH4]+ 658.21302 244.4
[M+K]+ 679.14236 241.9
[M+H-H2O]+ 623.17646 239.4
[M+HCOO]- 685.17740 246.3
[M+CH3COO]- 699.19305 250.1
[M+Na-2H]- 661.15387 263.9
[M]+ 640.17865 259.3
[M]- 640.17975 259.3
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

patents stripe