CID 85125041

Elatoside h

Structural Information

Molecular Formula
C42H66O15
SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C(=O)O)C
InChI
InChI=1S/C42H66O15/c1-37(2)14-15-42(36(52)53)20(16-37)19-8-9-23-39(5)12-11-25(38(3,4)22(39)10-13-40(23,6)41(19,7)17-24(42)44)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)21(18-43)54-34/h8,20-32,34-35,43-49H,9-18H2,1-7H3,(H,50,51)(H,52,53)
InChIKey
OFNUYVGIYKINHD-UHFFFAOYSA-N
Compound name
6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

810.4402 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.44748 282.5
[M+Na]+ 833.42942 284.6
[M-H]- 809.43292 278.1
[M+NH4]+ 828.47402 282.4
[M+K]+ 849.40336 273.9
[M+H-H2O]+ 793.43746 273.3
[M+HCOO]- 855.43840 283.6
[M+CH3COO]- 869.45405 286.5
[M+Na-2H]- 831.41487 305.9
[M]+ 810.43965 286.8
[M]- 810.44075 286.8
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.