CID 4555947

Acutoside g

Structural Information

Molecular Formula
C68H110O33
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O
InChI
InChI=1S/C68H110O33/c1-26-50(96-57-48(85)51(32(74)25-90-57)97-55-45(82)38(75)29(71)22-88-55)52(98-56-46(83)39(76)30(72)23-89-56)49(86)59(92-26)99-53-40(77)31(73)24-91-60(53)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)95-61-54(44(81)42(79)34(21-70)94-61)100-58-47(84)43(80)41(78)33(20-69)93-58/h9,26,28-61,69-86H,10-25H2,1-8H3
InChIKey
QWABEDSRNSIDQD-UHFFFAOYSA-N
Compound name
[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1454.693 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1455.7003 375.1
[M+Na]+ 1477.6822 379.1
[M-H]- 1453.6857 374.4
[M+NH4]+ 1472.7268 376.6
[M+K]+ 1493.6562 370.8
[M+H-H2O]+ 1437.6903 379.8
[M+HCOO]- 1499.6912 375.4
[M+CH3COO]- 1513.7069 375.5
[M+Na-2H]- 1475.6677 403.8
[M]+ 1454.6925 377.6
[M]- 1454.6935 377.6
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