CID 3001811

Ganodermanontriol

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@H](CC[C@@H]([C@@](C)(CO)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3/t19-,20-,23+,25+,27-,28-,29+,30-/m1/s1
InChIKey
KASALCUNLBTNAA-LIPCCPSCSA-N
Compound name
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

64
Patents

472.35526 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.362536 220.0
[M+Na]+ 495.344478 223.5
[M-H]- 471.347984 219.5
[M+NH4]+ 490.389083 238.8
[M+K]+ 511.318418 218.0
[M+H-H2O]+ 455.352520 216.2
[M+HCOO]- 517.353461 220.7
[M+CH3COO]- 531.369111 236.0
[M+Na-2H]- 493.329926 218.2
[M]+ 472.35471142 217.3
[M]- 472.35580858 217.3
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.