CID 171120304

Gracilosulfate d

Structural Information

Molecular Formula
C28H46O7S
SMILES
C[C@H](C[C@H](C(=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/C28H46O7S/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/h8,15-16,18-19,21-26,29-31H,4,7,9-14H2,1-3,5-6H3,(H,32,33,34)/t16-,18-,19+,21-,22-,23-,24+,25-,26-,27-,28-/m1/s1
InChIKey
ZVTZUEDRTQMJLQ-CHKXRWGSSA-N
Compound name
[(3S,4R,8R,9S,10R,13R,14S,15R,17R)-4,15-dihydroxy-17-[(2R,4R)-4-hydroxy-6-methyl-5-methylideneheptan-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

526.29645 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.30373 220.4
[M+Na]+ 549.28567 219.6
[M-H]- 525.28917 216.7
[M+NH4]+ 544.33027 232.1
[M+K]+ 565.25961 216.9
[M+H-H2O]+ 509.29371 219.1
[M+HCOO]- 571.29465 212.7
[M+CH3COO]- 585.31030 241.8
[M+Na-2H]- 547.27112 216.1
[M]+ 526.29590 218.6
[M]- 526.29700 218.6
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.