CID 85279625

Goyasaponin ii

Structural Information

Molecular Formula
C70H110O35
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)OC5C(C(C(CO5)O)O)O)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C1(CCC(C(C1CCC9(C8(CC7)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)O)O)O)O
InChI
InChI=1S/C70H110O35/c1-25-36(75)40(79)46(85)59(94-25)101-52-37(76)26(2)95-63(55(52)104-60-48(87)44(83)50(27(3)96-60)99-58-49(88)51(31(74)23-93-58)100-57-45(84)38(77)30(73)22-92-57)105-64(91)70-18-16-65(4,5)20-29(70)28-10-11-34-66(6)14-13-35(67(7,24-72)33(66)12-15-69(34,9)68(28,8)17-19-70)98-62-54(43(82)42(81)53(102-62)56(89)90)103-61-47(86)41(80)39(78)32(21-71)97-61/h10,24-27,29-55,57-63,71,73-88H,11-23H2,1-9H3,(H,89,90)
InChIKey
IVYQSEVUVAENJB-UHFFFAOYSA-N
Compound name
6-[[8a-[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1510.6827 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1511.6900 373.7
[M+Na]+ 1533.6719 370.2
[M+NH4]+ 1528.7165 373.1
[M+K]+ 1549.6459 373.9
[M-H]- 1509.6754 369.7
[M+Na-2H]- 1531.6574 395.1
[M]+ 1510.6822 373.0
[M]- 1510.6832 373.0
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.