CID 171117810

9-ccn

Structural Information

Molecular Formula
C36H60O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCC(=O)O)C)C
InChI
InChI=1S/C36H60O4/c1-25(2)12-11-13-26(3)30-18-19-31-29-17-16-27-24-28(20-22-35(27,4)32(29)21-23-36(30,31)5)40-34(39)15-10-8-6-7-9-14-33(37)38/h16,25-26,28-32H,6-15,17-24H2,1-5H3,(H,37,38)/t26-,28+,29+,30-,31+,32+,35+,36-/m1/s1
InChIKey
LSKNQPNXBZAGBW-ZTOACVCWSA-N
Compound name
9-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-9-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.44916 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.45644 249.0
[M+Na]+ 579.43838 245.3
[M-H]- 555.44188 248.0
[M+NH4]+ 574.48298 260.6
[M+K]+ 595.41232 239.5
[M+H-H2O]+ 539.44642 241.9
[M+HCOO]- 601.44736 248.6
[M+CH3COO]- 615.46301 256.9
[M+Na-2H]- 577.42383 237.5
[M]+ 556.44861 246.4
[M]- 556.44971 246.4
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.