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 280.1
[M+Na]+ 859.48142 282.4
[M-H]- 835.48492 279.3
[M+NH4]+ 854.52602 281.3
[M+K]+ 875.45536 274.6
[M+H-H2O]+ 819.48946 269.5
[M+HCOO]- 881.49040 282.3
[M+CH3COO]- 895.50605 285.3
[M+Na-2H]- 857.46687 303.7
[M]+ 836.49165 289.0
[M]- 836.49275 289.0
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.