CID 44134630

60474-62-6

Structural Information

Molecular Formula
C43H68O3
SMILES
CCCCCCCCCC1=CC(=C(C=C1)OC(=O)O)C2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C
InChI
InChI=1S/C43H68O3/c1-7-8-9-10-11-12-13-17-32-18-23-40(46-41(44)45)36(28-32)33-24-26-42(5)34(29-33)19-20-35-38-22-21-37(31(4)16-14-15-30(2)3)43(38,6)27-25-39(35)42/h18-19,23,28,30-31,33,35,37-39H,7-17,20-22,24-27,29H2,1-6H3,(H,44,45)
InChIKey
KUXNVSCEYRWPSC-UHFFFAOYSA-N
Compound name
[2-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-nonylphenyl] hydrogen carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.51685 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.52413 270.2
[M+Na]+ 655.50607 266.2
[M-H]- 631.50957 272.0
[M+NH4]+ 650.55067 278.5
[M+K]+ 671.48001 258.4
[M+H-H2O]+ 615.51411 260.0
[M+HCOO]- 677.51505 269.2
[M+CH3COO]- 691.53070 272.6
[M+Na-2H]- 653.49152 256.3
[M]+ 632.51630 267.4
[M]- 632.51740 267.4
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.