CID 171120307

Gracilosulfate g

Structural Information

Molecular Formula
C28H48O7S
SMILES
C[C@H](C[C@H]([C@@H](C)C(C)C)O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)OS(=O)(=O)O)C)C)O
InChI
InChI=1S/C28H48O7S/c1-15(2)17(4)22(29)13-16(3)21-14-23(30)25-18-7-8-20-26(31)24(35-36(32,33)34)10-12-27(20,5)19(18)9-11-28(21,25)6/h8,15-19,21-26,29-31H,7,9-14H2,1-6H3,(H,32,33,34)/t16-,17+,18-,19+,21-,22-,23-,24+,25-,26-,27-,28-/m1/s1
InChIKey
WKGNAMBDZSCHHJ-UGBNYXRMSA-N
Compound name
[(3S,4R,8R,9S,10R,13R,14S,15R,17R)-4,15-dihydroxy-17-[(2R,4R,5S)-4-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.3121 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.31938 221.4
[M+Na]+ 551.30132 220.2
[M-H]- 527.30482 217.7
[M+NH4]+ 546.34592 233.0
[M+K]+ 567.27526 218.2
[M+H-H2O]+ 511.30936 220.0
[M+HCOO]- 573.31030 213.5
[M+CH3COO]- 587.32595 242.3
[M+Na-2H]- 549.28677 217.1
[M]+ 528.31155 220.3
[M]- 528.31265 220.3
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.