CID 73744218

2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol

Structural Information

Molecular Formula
C36H62O10
SMILES
CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O
InChI
InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3
InChIKey
BQQVUJRUVFZIJJ-UHFFFAOYSA-N
Compound name
2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

654.4343 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.44158 246.7
[M+Na]+ 677.42352 250.8
[M-H]- 653.42702 245.4
[M+NH4]+ 672.46812 248.3
[M+K]+ 693.39746 244.1
[M+H-H2O]+ 637.43156 233.0
[M+HCOO]- 699.43250 250.1
[M+CH3COO]- 713.44815 265.1
[M+Na-2H]- 675.40897 268.1
[M]+ 654.43375 256.4
[M]- 654.43485 256.4
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.