CID 156587289

Hainanate a

Structural Information

Molecular Formula
C30H44O6
SMILES
C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
InChI
InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)25-19(8-11-29(20,30)6)28(5)10-9-23(33)27(3,4)22(28)15-21(25)32/h13,16,18,20,22,24,31,34H,8-12,14-15H2,1-7H3,(H,35,36)/b17-13+/t16-,18+,20-,22?,24+,28-,29-,30+/m1/s1
InChIKey
PRXDZYRTIUKKJL-MUFXHSFLSA-N
Compound name
(E,4S,6R)-4-hydroxy-6-[(10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.31378 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32106 216.8
[M+Na]+ 523.30300 220.2
[M+NH4]+ 518.34760 225.9
[M+K]+ 539.27694 211.9
[M-H]- 499.30650 214.2
[M+Na-2H]- 521.28845 215.9
[M]+ 500.31323 216.5
[M]- 500.31433 216.5
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.