CID 71596681

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

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@H](C/C=C(\C)/C(=O)O)O
InChI
InChI=1S/C30H46O4/c1-18(26(33)34)8-10-23(31)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(32)14-15-28(24,5)21(22)13-17-29(20,30)6/h8,19-20,23-24,31H,9-17H2,1-7H3,(H,33,34)/b18-8+/t19-,20+,23-,24?,28+,29+,30-/m0/s1
InChIKey
DAWUBVGAAHCLBD-AWKTWMPWSA-N
Compound name
(E,5S,6S)-5-hydroxy-2-methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.3396 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 217.1
[M+Na]+ 493.32882 219.7
[M-H]- 469.33232 217.3
[M+NH4]+ 488.37342 236.1
[M+K]+ 509.30276 214.3
[M+H-H2O]+ 453.33686 213.1
[M+HCOO]- 515.33780 217.7
[M+CH3COO]- 529.35345 237.9
[M+Na-2H]- 491.31427 211.1
[M]+ 470.33905 212.3
[M]- 470.34015 212.3
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.