CID 128863

67490-00-0

Structural Information

Molecular Formula
C34H54O4
SMILES
CCCCCCCCCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)CC
InChI
InChI=1S/C34H54O4/c1-4-6-7-8-9-10-11-12-13-14-32(37)38-23-31(36)33-24(5-2)22-30-29-17-15-25-21-26(35)16-18-27(25)28(29)19-20-34(30,33)3/h21,24,27-30,33H,4-20,22-23H2,1-3H3/t24-,27+,28-,29-,30+,33-,34+/m1/s1
InChIKey
JOOLBCGLEHQEHM-LKOKKDIWSA-N
Compound name
[2-[(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.4022 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.40948 240.1
[M+Na]+ 549.39142 238.2
[M-H]- 525.39492 241.0
[M+NH4]+ 544.43602 251.9
[M+K]+ 565.36536 231.5
[M+H-H2O]+ 509.39946 231.9
[M+HCOO]- 571.40040 244.2
[M+CH3COO]- 585.41605 253.0
[M+Na-2H]- 547.37687 230.1
[M]+ 526.40165 239.1
[M]- 526.40275 239.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.