CID 163115722

Methyl (1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7,12,16-trimethyl-15-[(2r,4e)-6-methylhepta-4,6-dien-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

Structural Information

Molecular Formula
C31H48O3
SMILES
C[C@H](C/C=C/C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)OC)O)C)C
InChI
InChI=1S/C31H48O3/c1-20(2)9-8-10-21(3)22-13-15-28(5)23-11-12-24-29(6,26(33)34-7)25(32)14-16-30(24)19-31(23,30)18-17-27(22,28)4/h8-9,21-25,32H,1,10-19H2,2-7H3/b9-8+/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1
InChIKey
YHHXIPJQTCOGPB-CDXNRNQCSA-N
Compound name
methyl (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.36035 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.36763 215.2
[M+Na]+ 491.34957 218.9
[M-H]- 467.35307 218.7
[M+NH4]+ 486.39417 231.7
[M+K]+ 507.32351 215.0
[M+H-H2O]+ 451.35761 211.3
[M+HCOO]- 513.35855 215.0
[M+CH3COO]- 527.37420 238.6
[M+Na-2H]- 489.33502 210.9
[M]+ 468.35980 214.4
[M]- 468.36090 214.4
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.