CID 44150473

94030-88-3

Structural Information

Molecular Formula
C38H60O6
SMILES
CCCCCCC(=O)CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@]4(C)OC(=O)CC(=O)CCCCCC)C)C
InChI
InChI=1S/C38H60O6/c1-6-8-10-12-14-28(39)25-34(41)43-30-18-21-36(3)27(24-30)16-17-31-32(36)19-22-37(4)33(31)20-23-38(37,5)44-35(42)26-29(40)15-13-11-9-7-2/h16,30-33H,6-15,17-26H2,1-5H3/t30-,31+,32-,33-,36-,37-,38-/m0/s1
InChIKey
ASAWDXJIGAVOBY-KTGQPBQXSA-N
Compound name
[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(3-oxononanoyloxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-oxononanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

612.43896 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.44624 256.8
[M+Na]+ 635.42818 254.1
[M-H]- 611.43168 256.8
[M+NH4]+ 630.47278 268.4
[M+K]+ 651.40212 249.4
[M+H-H2O]+ 595.43622 249.8
[M+HCOO]- 657.43716 257.9
[M+CH3COO]- 671.45281 266.1
[M+Na-2H]- 633.41363 247.4
[M]+ 612.43841 258.7
[M]- 612.43951 258.7
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

patents stripe