CID 71596901

(e,5s,6s)-5-acetoxy-6-[(3r,10s,13r,14r,17r)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid

Structural Information

Molecular Formula
C32H50O5
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)[C@H](C/C=C(\C)/C(=O)O)OC(=O)C
InChI
InChI=1S/C32H50O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9,20,22,25-27,34H,10-18H2,1-8H3,(H,35,36)/b19-9+/t20-,22+,25-,26?,27+,30+,31+,32-/m0/s1
InChIKey
CGUIKBMPCLUENM-UDQZAEMLSA-N
Compound name
(E,5S,6S)-5-acetyloxy-6-[(3R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.36584 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.37312 227.1
[M+Na]+ 537.35506 228.4
[M-H]- 513.35856 226.7
[M+NH4]+ 532.39966 244.2
[M+K]+ 553.32900 224.2
[M+H-H2O]+ 497.36310 223.6
[M+HCOO]- 559.36404 226.1
[M+CH3COO]- 573.37969 246.0
[M+Na-2H]- 535.34051 219.8
[M]+ 514.36529 223.8
[M]- 514.36639 223.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.