CID 171037425

[(1s,2r,5s,6s,7r,9r,11s,12s,15r,16r)-6-hydroxy-15-[(2r,4r,5s)-4-hydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate

Structural Information

Molecular Formula
C28H48O7S
SMILES
C[C@H](C[C@H]([C@@H](C)C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H]([C@@H]5O)OS(=O)(=O)O)C)O4)C
InChI
InChI=1S/C28H48O7S/c1-15(2)17(4)22(29)13-16(3)19-7-8-20-18-14-24-28(34-24)25(30)23(35-36(31,32)33)10-12-27(28,6)21(18)9-11-26(19,20)5/h15-25,29-30H,7-14H2,1-6H3,(H,31,32,33)/t16-,17+,18+,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+/m1/s1
InChIKey
NVMMLEGZPRKADO-KCLFOZORSA-N
Compound name
[(1S,2R,5S,6S,7R,9R,11S,12S,15R,16R)-6-hydroxy-15-[(2R,4R,5S)-4-hydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.3121 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.31938 211.3
[M+Na]+ 551.30132 212.0
[M-H]- 527.30482 210.9
[M+NH4]+ 546.34592 219.9
[M+K]+ 567.27526 212.0
[M+H-H2O]+ 511.30936 211.4
[M+HCOO]- 573.31030 201.8
[M+CH3COO]- 587.32595 243.8
[M+Na-2H]- 549.28677 210.9
[M]+ 528.31155 215.8
[M]- 528.31265 215.8
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.