CID 139595168

Ns00054965

Structural Information

Molecular Formula
C42H68O13
SMILES
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8CC(=O)OC8)O)C)C)C)C)O)OC
InChI
InChI=1S/C42H68O13/c1-21-37(48-6)30(43)17-35(50-21)54-39-23(3)52-36(19-32(39)45)55-38-22(2)51-34(18-31(38)44)53-26-9-12-40(4)25(16-26)7-8-29-28(40)10-13-41(5)27(11-14-42(29,41)47)24-15-33(46)49-20-24/h21-32,34-39,43-45,47H,7-20H2,1-6H3
InChIKey
GXGWMLXTOYNICE-UHFFFAOYSA-N
Compound name
4-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.466 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.473276 284.2
[M+Na]+ 803.455218 284.4
[M-H]- 779.458724 279.5
[M+NH4]+ 798.499823 284.1
[M+K]+ 819.429158 287.5
[M+H-H2O]+ 763.463260 276.9
[M+HCOO]- 825.464201 285.0
[M+CH3COO]- 839.479851 287.9
[M+Na-2H]- 801.440666 301.7
[M]+ 780.46545142 284.4
[M]- 780.46654858 284.4
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.