CID 157009957

Momordicine iii

Structural Information

Molecular Formula
C36H56O10
SMILES
CC(CC(C(=O)C(=C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)O)C=O)C)C
InChI
InChI=1S/C36H56O10/c1-18(2)27(41)24(45-32-30(44)29(43)28(42)25(16-37)46-32)14-19(3)20-10-11-35(7)31-23(39)15-22-21(8-9-26(40)33(22,4)5)36(31,17-38)13-12-34(20,35)6/h15,17,19-21,23-26,28-32,37,39-40,42-44H,1,8-14,16H2,2-7H3
InChIKey
SNJPGIYFYBGJLF-UHFFFAOYSA-N
Compound name
3,7-dihydroxy-4,4,13,14-tetramethyl-17-[6-methyl-5-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.3873 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.39458 249.4
[M+Na]+ 671.37652 248.6
[M-H]- 647.38002 247.0
[M+NH4]+ 666.42112 256.9
[M+K]+ 687.35046 248.2
[M+H-H2O]+ 631.38456 247.4
[M+HCOO]- 693.38550 238.4
[M+CH3COO]- 707.40115 267.8
[M+Na-2H]- 669.36197 265.6
[M]+ 648.38675 254.0
[M]- 648.38785 254.0
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.