CID 455349

[(6r)-6-[(3s,5r,6r,8s,9r,10r,13r,14s,15r,16r,17r)-3,5,6,8,15,16-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-3-isopropyl-heptyl] hydrogen sulfate

Structural Information

Molecular Formula
C29H52O10S
SMILES
C[C@H](CCC(CCOS(=O)(=O)O)C(C)C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C)O)O
InChI
InChI=1S/C29H52O10S/c1-16(2)18(10-13-39-40(36,37)38)7-6-17(3)22-23(32)24(33)25-26(22,4)11-9-20-27(5)12-8-19(30)14-29(27,35)21(31)15-28(20,25)34/h16-25,30-35H,6-15H2,1-5H3,(H,36,37,38)/t17-,18?,19+,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+/m1/s1
InChIKey
OXRBTTBRQHWZMG-POJKVQIFSA-N
Compound name
[(6R)-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3,5,6,8,15,16-hexahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.3281 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33538 229.4
[M+Na]+ 615.31732 227.8
[M-H]- 591.32082 220.9
[M+NH4]+ 610.36192 240.0
[M+K]+ 631.29126 226.9
[M+H-H2O]+ 575.32536 231.0
[M+HCOO]- 637.32630 216.6
[M+CH3COO]- 651.34195 247.1
[M+Na-2H]- 613.30277 230.2
[M]+ 592.32755 229.6
[M]- 592.32865 229.6
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.