CID 3034917

Ct-15

Structural Information

Molecular Formula
C33H54O7
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)O)OC(=O)C)C
InChI
InChI=1S/C33H54O7/c1-20(2)8-7-9-21(3)25-10-11-26-24-18-28(39-22(4)34)33(38)19-23(40-30(37)13-12-29(35)36)14-17-32(33,6)27(24)15-16-31(25,26)5/h20-21,23-28,38H,7-19H2,1-6H3,(H,35,36)/t21-,23+,24+,25-,26+,27+,28-,31-,32-,33+/m1/s1
InChIKey
BRZHTUISXPQTLF-QYEGGRDRSA-N
Compound name
4-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.38696 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.39424 235.7
[M+Na]+ 585.37618 236.4
[M+NH4]+ 580.42078 242.8
[M+K]+ 601.35012 230.0
[M-H]- 561.37968 232.6
[M+Na-2H]- 583.36163 231.9
[M]+ 562.38641 234.6
[M]- 562.38751 234.6
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.