CID 171120303

Gracilosulfate c

Structural Information

Molecular Formula
C27H46O7S
SMILES
C[C@H](C[C@H](CC(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/C27H46O7S/c1-15(2)12-17(28)13-16(3)19-6-7-20-18-14-23-27(33-23)24(29)22(34-35(30,31)32)9-11-26(27,5)21(18)8-10-25(19,20)4/h15-24,28-29H,6-14H2,1-5H3,(H,30,31,32)/t16-,17+,18+,19-,20+,21+,22+,23-,24+,25-,26-,27+/m1/s1
InChIKey
HMBXCOGSOICQBC-ONRXLPROSA-N
Compound name
[(1S,2R,5S,6S,7R,9R,11S,12S,15R,16R)-6-hydroxy-15-[(2R,4S)-4-hydroxy-6-methylheptan-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

514.29645 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.30373 209.4
[M+Na]+ 537.28567 210.9
[M-H]- 513.28917 209.3
[M+NH4]+ 532.33027 218.7
[M+K]+ 553.25961 210.4
[M+H-H2O]+ 497.29371 209.0
[M+HCOO]- 559.29465 201.2
[M+CH3COO]- 573.31030 240.2
[M+Na-2H]- 535.27112 210.1
[M]+ 514.29590 214.1
[M]- 514.29700 214.1
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.