CID 31333

125-93-9

Structural Information

Molecular Formula
C63H98O6
SMILES
CC(C)C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)OCC(COC(=O)C4(CCCC5(C4CCC6=CC(CCC65)C(C)C)C)C)OC(=O)C7(CCCC8(C7CCC9=CC(CCC98)C(C)C)C)C)C
InChI
InChI=1S/C63H98O6/c1-39(2)42-16-22-49-45(34-42)19-25-52-58(49,7)28-13-31-61(52,10)55(64)67-37-48(69-57(66)63(12)33-15-30-60(9)51-24-18-44(41(5)6)36-47(51)21-27-54(60)63)38-68-56(65)62(11)32-14-29-59(8)50-23-17-43(40(3)4)35-46(50)20-26-53(59)62/h34-36,39-44,48-54H,13-33,37-38H2,1-12H3
InChIKey
KZAOFYDFGRIAQU-UHFFFAOYSA-N
Compound name
2,3-bis[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy]propyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

950.7363 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.74358 303.7
[M+Na]+ 973.72552 291.8
[M-H]- 949.72902 301.6
[M+NH4]+ 968.77012 304.1
[M+K]+ 989.69946 290.5
[M+H-H2O]+ 933.73356 283.4
[M+HCOO]- 995.73450 277.4
[M+CH3COO]- 1009.7502 322.9
[M+Na-2H]- 971.71097 285.2
[M]+ 950.73575 288.2
[M]- 950.73685 288.2
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.