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]+ 443.388346 214.4
[M+Na]+ 465.370288 216.4
[M-H]- 441.373794 214.2
[M+NH4]+ 460.414893 234.8
[M+K]+ 481.344228 209.3
[M+H-H2O]+ 425.378330 209.7
[M+HCOO]- 487.379271 214.1
[M+CH3COO]- 501.394921 234.4
[M+Na-2H]- 463.355736 207.4
[M]+ 442.38052142 206.3
[M]- 442.38161858 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

literature stripe

Patent stripe

No patent data available for this compound.