CID 73818215

Hebevinoside ii

Structural Information

Molecular Formula
C45H72O14
SMILES
CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)OC(=O)C)O)O)O)C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O
InChI
InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3
InChIKey
RKJPAJOYCCHXQX-UHFFFAOYSA-N
Compound name
[6-[[3-(5-acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-7-hydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

836.4922 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.49948 277.6
[M+Na]+ 859.48142 275.9
[M+NH4]+ 854.52602 276.7
[M+K]+ 875.45536 281.1
[M-H]- 835.48492 270.7
[M+Na-2H]- 857.46687 292.7
[M]+ 836.49165 275.3
[M]- 836.49275 275.3
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.