CID 21116144

15455-85-3

Structural Information

Molecular Formula
C40H70O3
SMILES
CCCCCCCCCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C40H70O3/c1-7-8-9-10-11-12-13-14-15-16-28-42-38(41)43-33-24-26-39(5)32(29-33)20-21-34-36-23-22-35(31(4)19-17-18-30(2)3)40(36,6)27-25-37(34)39/h20,30-31,33-37H,7-19,21-29H2,1-6H3/t31-,33+,34+,35-,36+,37+,39+,40-/m1/s1
InChIKey
PKYYPLNVJTUARH-HLOANKIQSA-N
Compound name
[(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] dodecyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

598.5325 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.53978 265.5
[M+Na]+ 621.52172 260.6
[M-H]- 597.52522 264.9
[M+NH4]+ 616.56632 276.2
[M+K]+ 637.49566 253.8
[M+H-H2O]+ 581.52976 256.6
[M+HCOO]- 643.53070 265.8
[M+CH3COO]- 657.54635 267.2
[M+Na-2H]- 619.50717 252.7
[M]+ 598.53195 265.4
[M]- 598.53305 265.4
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

patents stripe