CID 11611084

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

Structural Information

Molecular Formula
C26H42O3
SMILES
C[C@H](CC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C26H42O3/c1-16(5-6-17(2)24(28)29)21-9-10-22-20-8-7-18-15-19(27)11-13-25(18,3)23(20)12-14-26(21,22)4/h7,16-17,19-23,27H,5-6,8-15H2,1-4H3,(H,28,29)/t16-,17-,19+,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey
VVAOLEXIZKGWNQ-SHYXNPHQSA-N
Compound name
(2R,5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3134 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.32068 205.5
[M+Na]+ 425.30262 206.2
[M-H]- 401.30612 205.6
[M+NH4]+ 420.34722 223.3
[M+K]+ 441.27656 200.7
[M+H-H2O]+ 385.31066 199.9
[M+HCOO]- 447.31160 208.0
[M+CH3COO]- 461.32725 224.6
[M+Na-2H]- 423.28807 199.3
[M]+ 402.31285 198.1
[M]- 402.31395 198.1
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.