CID 154695939

Cu06-1004

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)OC5C=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-QGRUFDIBSA-N
Compound name
methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-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
1
Annotation Hits

12
References

4
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

literature stripe

Patent stripe

patents stripe