CID 86575752

2-[(10r,13r,17r)-17-[(1r,4r)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]acetic acid

Structural Information

Molecular Formula
C31H52O2
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)CC(=O)O)C)C)C(C)C
InChI
InChI=1S/C31H52O2/c1-7-23(20(2)3)9-8-21(4)26-12-13-27-25-11-10-24-18-22(19-29(32)33)14-16-30(24,5)28(25)15-17-31(26,27)6/h10,20-23,25-28H,7-9,11-19H2,1-6H3,(H,32,33)/t21-,22?,23-,25?,26-,27?,28?,30+,31-/m1/s1
InChIKey
OIOHAGVKCSEBRW-VUGFCPESSA-N
Compound name
2-[(10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.39673 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.40401 223.6
[M+Na]+ 479.38595 222.2
[M-H]- 455.38945 223.9
[M+NH4]+ 474.43055 239.7
[M+K]+ 495.35989 216.3
[M+H-H2O]+ 439.39399 217.1
[M+HCOO]- 501.39493 224.6
[M+CH3COO]- 515.41058 240.0
[M+Na-2H]- 477.37140 213.7
[M]+ 456.39618 217.2
[M]- 456.39728 217.2
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.