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
1
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]+ 655.441576 246.7
[M+Na]+ 677.423518 250.8
[M-H]- 653.427024 245.4
[M+NH4]+ 672.468123 248.3
[M+K]+ 693.397458 244.1
[M+H-H2O]+ 637.431560 233.0
[M+HCOO]- 699.432501 250.1
[M+CH3COO]- 713.448151 265.1
[M+Na-2H]- 675.408966 268.1
[M]+ 654.43375142 256.4
[M]- 654.43484858 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.