CID 131751990

3-hydroxy-17-[(e)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-9-carbaldehyde

Structural Information

Molecular Formula
C37H60O9
SMILES
CC(C/C=C/C(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C=O)C)C
InChI
InChI=1S/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+
InChIKey
HPSVQEWDZSDXRG-NTEUORMPSA-N
Compound name
3-hydroxy-17-[(E)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

648.4237 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.43098 253.4
[M+Na]+ 671.41292 253.8
[M-H]- 647.41642 252.4
[M+NH4]+ 666.45752 262.2
[M+K]+ 687.38686 252.0
[M+H-H2O]+ 631.42096 250.1
[M+HCOO]- 693.42190 244.7
[M+CH3COO]- 707.43755 266.9
[M+Na-2H]- 669.39837 249.3
[M]+ 648.42315 252.0
[M]- 648.42425 252.0
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.