CID 163116268

(1s,2s,3s,5s,7s,9r,11s,12s,15r,16r,17s,18s)-2,16-dimethyl-15-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-3,5,17,18-tetrol

Structural Information

Molecular Formula
C30H50O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3([C@H](C[C@@H](C5)O)O)C)O4)O)O)C)[C@H]6C[C@]6(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H50O5/c1-14(2)16(4)27(5)13-21(27)15(3)19-8-9-20-18-11-23-30(35-23)12-17(31)10-22(32)29(30,7)24(18)25(33)26(34)28(19,20)6/h14-26,31-34H,8-13H2,1-7H3/t15-,16+,17-,18-,19+,20-,21+,22-,23+,24+,25-,26+,27+,28+,29+,30+/m0/s1
InChIKey
ZNZIZALIUCWDDC-JOXRXJOKSA-N
Compound name
(1S,2S,3S,5S,7S,9R,11S,12S,15R,16R,17S,18S)-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-3,5,17,18-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.3658 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37308 204.5
[M+Na]+ 513.35502 207.4
[M-H]- 489.35852 207.4
[M+NH4]+ 508.39962 210.2
[M+K]+ 529.32896 207.8
[M+H-H2O]+ 473.36306 205.2
[M+HCOO]- 535.36400 197.0
[M+CH3COO]- 549.37965 243.6
[M+Na-2H]- 511.34047 199.2
[M]+ 490.36525 207.2
[M]- 490.36635 207.2
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.