CID 129907392

Aglaiodiol

Structural Information

Molecular Formula
C30H50O5
SMILES
C[C@@]12CCC3C(=CCC4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@H](C[C@H]([C@H](C(C)(C)O)O)O)CO)C
InChI
InChI=1S/C30H50O5/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)33)11-15-29(6)19(10-14-30(21,29)7)18(17-31)16-22(32)25(34)27(3,4)35/h8,18-20,22-23,25,31-32,34-35H,9-17H2,1-7H3/t18-,19+,20?,22-,23?,25-,28-,29+,30-/m1/s1
InChIKey
VFAVAJMDEDOYNT-OZDBNWBTSA-N
Compound name
(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.3658 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37308 223.4
[M+Na]+ 513.35502 225.1
[M-H]- 489.35852 220.9
[M+NH4]+ 508.39962 240.5
[M+K]+ 529.32896 220.6
[M+H-H2O]+ 473.36306 221.0
[M+HCOO]- 535.36400 220.2
[M+CH3COO]- 549.37965 237.5
[M+Na-2H]- 511.34047 220.1
[M]+ 490.36525 218.7
[M]- 490.36635 218.7
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.