CID 101192455

(1s,3r,8r,11s,12s,15r,16r)-15-[(e,2s)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C)C(/C=C/C(C)(C)O)O
InChI
InChI=1S/C30H48O3/c1-19(21(31)11-13-25(2,3)33)20-10-14-28(7)23-9-8-22-26(4,5)24(32)12-15-29(22)18-30(23,29)17-16-27(20,28)6/h11,13,19-23,31,33H,8-10,12,14-18H2,1-7H3/b13-11+/t19-,20+,21?,22-,23-,27+,28-,29+,30-/m0/s1
InChIKey
FGKUHDXMDDMVEC-RNWKAILJSA-N
Compound name
(1S,3R,8R,11S,12S,15R,16R)-15-[(E,2S)-3,6-dihydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.36035 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 211.9
[M+Na]+ 479.34957 216.0
[M-H]- 455.35307 214.5
[M+NH4]+ 474.39417 228.6
[M+K]+ 495.32351 212.5
[M+H-H2O]+ 439.35761 209.3
[M+HCOO]- 501.35855 210.0
[M+CH3COO]- 515.37420 234.8
[M+Na-2H]- 477.33502 210.6
[M]+ 456.35980 210.6
[M]- 456.36090 210.6
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.