CID 5273904

(3s,5r,8r,9s,10r,13r,14s,17r)-17-[(4s)-4-hydroxy-5-methyl-1-methylene-hex-5-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

Molecular Formula
C30H50O2
SMILES
CC(=C)[C@H](CCC(=C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O
InChI
InChI=1S/C30H50O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h21-26,31-32H,1,3,9-18H2,2,4-8H3/t21-,22+,23-,24+,25+,26+,28-,29-,30+/m1/s1
InChIKey
VMMMCHSSZOVGOA-BKQHGNBLSA-N
Compound name
(3S,5R,8R,9S,10R,13R,14S,17R)-17-[(5S)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.38107 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 214.4
[M+Na]+ 465.37029 216.4
[M-H]- 441.37379 214.2
[M+NH4]+ 460.41489 234.8
[M+K]+ 481.34423 209.3
[M+H-H2O]+ 425.37833 209.7
[M+HCOO]- 487.37927 214.1
[M+CH3COO]- 501.39492 234.4
[M+Na-2H]- 463.35574 207.4
[M]+ 442.38052 206.3
[M]- 442.38162 206.3
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.