CID 156754687

Rivasterat

Structural Information

Molecular Formula
C37H54O8
SMILES
C/C(=C\CCCC(=O)OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5C=C[C@@H]([C@H](O5)COC(=O)C)OC(=O)C)C)C
InChI
InChI=1S/C37H54O8/c1-23(9-7-8-10-34(40)41-6)29-13-14-30-28-12-11-26-21-27(17-19-36(26,4)31(28)18-20-37(29,30)5)44-35-16-15-32(43-25(3)39)33(45-35)22-42-24(2)38/h9,11,15-16,27-33,35H,7-8,10,12-14,17-22H2,1-6H3/b23-9+/t27-,28-,29+,30-,31-,32-,33+,35-,36-,37+/m0/s1
InChIKey
HYMSACOZWCUWKA-YKDDYUEBSA-N
Compound name
methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S,6S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

7
Patents

626.3819 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.38918 253.1
[M+Na]+ 649.37112 250.2
[M-H]- 625.37462 257.4
[M+NH4]+ 644.41572 260.5
[M+K]+ 665.34506 248.8
[M+H-H2O]+ 609.37916 245.1
[M+HCOO]- 671.38010 252.3
[M+CH3COO]- 685.39575 267.6
[M+Na-2H]- 647.35657 243.3
[M]+ 626.38135 253.0
[M]- 626.38245 253.0
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.