CID 75227415

Gadermandiol

Structural Information

Molecular Formula
C30H48O3
SMILES
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H48O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3
InChIKey
AAJIHHYEPHRIET-UHFFFAOYSA-N
Compound name
17-(5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

456.36035 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 216.1
[M+Na]+ 479.34957 220.1
[M-H]- 455.35307 217.0
[M+NH4]+ 474.39417 236.3
[M+K]+ 495.32351 214.5
[M+H-H2O]+ 439.35761 211.7
[M+HCOO]- 501.35855 218.2
[M+CH3COO]- 515.37420 235.9
[M+Na-2H]- 477.33502 214.1
[M]+ 456.35980 213.4
[M]- 456.36090 213.4
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

patents stripe