CID 11284808

Zibrofusidic acid

Structural Information

Molecular Formula
C31H47BrO6
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(/CCC(=C(C)C)Br)\C(=O)O)OC(=O)C)C)O)C
InChI
InChI=1S/C31H47BrO6/c1-16(2)22(32)9-8-19(28(36)37)26-21-14-24(35)27-29(5)12-11-23(34)17(3)20(29)10-13-30(27,6)31(21,7)15-25(26)38-18(4)33/h17,20-21,23-25,27,34-35H,8-15H2,1-7H3,(H,36,37)/b26-19-/t17-,20-,21-,23+,24+,25-,27-,29-,30-,31-/m0/s1
InChIKey
PTIOJMPPJQFFTQ-HPNLMJCRSA-N
Compound name
(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-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]-5-bromo-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

594.2556 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.26288 236.4
[M+Na]+ 617.24482 239.4
[M-H]- 593.24832 237.0
[M+NH4]+ 612.28942 251.4
[M+K]+ 633.21876 228.0
[M+H-H2O]+ 577.25286 239.7
[M+HCOO]- 639.25380 231.8
[M+CH3COO]- 653.26945 251.1
[M+Na-2H]- 615.23027 227.7
[M]+ 594.25505 249.1
[M]- 594.25615 249.1
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

patents stripe