CID 15068215

23394-15-2

Structural Information

Molecular Formula
C60H98O4
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)CCCCC(=O)O[C@H]5CC[C@@]6([C@H]7CC[C@]8([C@H]([C@@H]7CC=C6C5)CC[C@@H]8[C@H](C)CCCC(C)C)C)C)C)C
InChI
InChI=1S/C60H98O4/c1-39(2)15-13-17-41(5)49-25-27-51-47-23-21-43-37-45(29-33-57(43,7)53(47)31-35-59(49,51)9)63-55(61)19-11-12-20-56(62)64-46-30-34-58(8)44(38-46)22-24-48-52-28-26-50(42(6)18-14-16-40(3)4)60(52,10)36-32-54(48)58/h21-22,39-42,45-54H,11-20,23-38H2,1-10H3/t41-,42-,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,57+,58+,59-,60-/m1/s1
InChIKey
OMZYWBGSYAZYEE-YPCQYWAFSA-N
Compound name
bis[(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] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

882.7465 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.75378 316.4
[M+Na]+ 905.73572 304.6
[M-H]- 881.73922 314.9
[M+NH4]+ 900.78032 320.8
[M+K]+ 921.70966 296.8
[M+H-H2O]+ 865.74376 304.1
[M+HCOO]- 927.74470 296.7
[M+CH3COO]- 941.76035 316.1
[M+Na-2H]- 903.72117 291.8
[M]+ 882.74595 305.8
[M]- 882.74705 305.8
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