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 217.6
[M+Na]+ 523.30300 221.4
[M-H]- 499.30650 216.9
[M+NH4]+ 518.34760 235.0
[M+K]+ 539.27694 216.8
[M+H-H2O]+ 483.31104 215.5
[M+HCOO]- 545.31198 217.1
[M+CH3COO]- 559.32763 242.6
[M+Na-2H]- 521.28845 211.9
[M]+ 500.31323 214.6
[M]- 500.31433 214.6
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.