CID 3035005

Tauro-24,25-dihydrofusidate

Structural Information

Molecular Formula
C33H55NO7S
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCCC(C)C)\C(=O)NCCS(=O)(=O)O)C(=O)C)C)O)C
InChI
InChI=1S/C33H55NO7S/c1-19(2)9-8-10-22(30(38)34-15-16-42(39,40)41)28-23(21(4)35)18-33(7)25(28)17-27(37)29-31(5)13-12-26(36)20(3)24(31)11-14-32(29,33)6/h19-20,23-27,29,36-37H,8-18H2,1-7H3,(H,34,38)(H,39,40,41)/b28-22+/t20-,23+,24-,25-,26+,27+,29-,31-,32-,33-/m0/s1
InChIKey
UAGLPPRIWBIXQY-PXSVCXFUSA-N
Compound name
2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyl-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

83
Patents

609.36993 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.37721 234.9
[M+Na]+ 632.35915 233.7
[M+NH4]+ 627.40375 240.5
[M+K]+ 648.33309 227.4
[M-H]- 608.36265 230.3
[M+Na-2H]- 630.34460 232.1
[M]+ 609.36938 233.5
[M]- 609.37048 233.5
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