CID 20055994

Ganolucidic acid b

Structural Information

Molecular Formula
C30H46O6
SMILES
C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O
InChI
InChI=1S/C30H46O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22-24,33-34H,8-15H2,1-7H3,(H,35,36)/t16-,17?,20-,22+,23+,24+,28+,29-,30-/m1/s1
InChIKey
YPYHGMCHNBTMDB-GOGDEKJESA-N
Compound name
(6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

10
Patents

502.32944 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33672 218.9
[M+Na]+ 525.31866 222.3
[M-H]- 501.32216 218.2
[M+NH4]+ 520.36326 236.3
[M+K]+ 541.29260 218.3
[M+H-H2O]+ 485.32670 216.6
[M+HCOO]- 547.32764 218.2
[M+CH3COO]- 561.34329 243.7
[M+Na-2H]- 523.30411 213.2
[M]+ 502.32889 216.6
[M]- 502.32999 216.6
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.