CID 14761991

92927-02-1

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]45[C@@]3(CC[C@H]4C5)C)OC)C)[C@@H](CCCCO)O
InChI
InChI=1S/C27H46O3/c1-17(23(29)7-5-6-14-28)20-8-9-21-19-15-24(30-4)27-16-18(27)10-13-26(27,3)22(19)11-12-25(20,21)2/h17-24,28-29H,5-16H2,1-4H3/t17-,18-,19-,20+,21-,22-,23+,24+,25+,26+,27-/m0/s1
InChIKey
KTGOGNMSCPPZGX-RWMFJLIGSA-N
Compound name
(5R,6S)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]heptane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.3447 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 205.3
[M+Na]+ 441.33392 208.9
[M-H]- 417.33742 207.7
[M+NH4]+ 436.37852 221.9
[M+K]+ 457.30786 203.1
[M+H-H2O]+ 401.34196 202.2
[M+HCOO]- 463.34290 207.8
[M+CH3COO]- 477.35855 228.0
[M+Na-2H]- 439.31937 200.2
[M]+ 418.34415 205.1
[M]- 418.34525 205.1
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.