CID 6440614

Pneumocysterol

Structural Information

Molecular Formula
C32H54O
SMILES
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)\C(C)C
InChI
InChI=1S/C32H54O/c1-10-23(21(2)3)12-11-22(4)24-15-19-32(9)26-13-14-27-29(5,6)28(33)17-18-30(27,7)25(26)16-20-31(24,32)8/h10,21-22,24,27-28,33H,11-20H2,1-9H3/b23-10-/t22-,24-,27+,28+,30-,31-,32+/m1/s1
InChIKey
XCGCVXQNARNGON-RNBJSANHSA-N
Compound name
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

454.41748 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.42476 219.5
[M+Na]+ 477.40670 225.7
[M+NH4]+ 472.45130 232.9
[M+K]+ 493.38064 212.5
[M-H]- 453.41020 221.3
[M+Na-2H]- 475.39215 221.2
[M]+ 454.41693 221.4
[M]- 454.41803 221.4
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.