CID 101588

1-phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,1'-(oxydi-2,1-ethanediyl) ester, (1r,1'r,4as,4'as,4bs,4'bs,7s,7's,10ar,10'ar)-

Structural Information

Molecular Formula
C44H70O5
SMILES
CC(C)C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)OCCOCCOC(=O)C4(CCCC5(C4CCC6=CC(CCC65)C(C)C)C)C)C
InChI
InChI=1S/C44H70O5/c1-29(2)31-11-15-35-33(27-31)13-17-37-41(35,5)19-9-21-43(37,7)39(45)48-25-23-47-24-26-49-40(46)44(8)22-10-20-42(6)36-16-12-32(30(3)4)28-34(36)14-18-38(42)44/h27-32,35-38H,9-26H2,1-8H3
InChIKey
QSWONYVPBOBZDL-UHFFFAOYSA-N
Compound name
2-[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbonyl)oxyethoxy]ethyl 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
1
Annotation Hits

0
References

0
Patents

678.52234 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.52962 269.1
[M+Na]+ 701.51156 263.6
[M-H]- 677.51506 270.2
[M+NH4]+ 696.55616 277.7
[M+K]+ 717.48550 259.7
[M+H-H2O]+ 661.51960 255.6
[M+HCOO]- 723.52054 259.7
[M+CH3COO]- 737.53619 279.8
[M+Na-2H]- 699.49701 258.0
[M]+ 678.52179 261.2
[M]- 678.52289 261.2
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.