CID 165341885

102213-30-9

Structural Information

Molecular Formula
C25H36O7
SMILES
C[C@]12CCC3(C[C@]14[C@@H](O4)C[C@@H]5[C@@H]2C(=O)C[C@]6([C@H]5CC[C@@]6(C7(OCCO7)C)O)C)OCCO3
InChI
InChI=1S/C25H36O7/c1-20-6-7-23(30-10-11-31-23)14-24(20)18(32-24)12-15-16-4-5-25(27,22(3)28-8-9-29-22)21(16,2)13-17(26)19(15)20/h15-16,18-19,27H,4-14H2,1-3H3/t15-,16-,18-,19+,20+,21-,24-,25+/m0/s1
InChIKey
HYKUUPCWDOAHIL-AFLKWZNBSA-N
Compound name
(1'S,2'R,7'R,9'S,11'S,12'S,15'R,16'S)-15'-hydroxy-2',16'-dimethyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-18'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.2461 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.25338 184.9
[M+Na]+ 471.23532 192.7
[M-H]- 447.23882 196.7
[M+NH4]+ 466.27992 200.9
[M+K]+ 487.20926 196.8
[M+H-H2O]+ 431.24336 183.7
[M+HCOO]- 493.24430 182.7
[M+CH3COO]- 507.25995 193.6
[M+Na-2H]- 469.22077 187.2
[M]+ 448.24555 188.2
[M]- 448.24665 188.2
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.