CID 172419880

Pseudoceratins a

Structural Information

Molecular Formula
C36H38Br4N6O14
SMILES
CC\1C2=CC3=C(C(=C2)Br)O[C@@]4(O3)C=C[C@]5(C/C(=N\O)/C(=O)NC[C@H]([C@@H]([C@@H](CNC(=O)/C(=N/O[C@@H]5[C@@H]4Br)/CC6=CC(=C(C(=C6Br)Br)OCCCNC(=O)/C1=N/O)O)O)O)O)O
InChI
InChI=1S/C36H38Br4N6O14/c1-14-15-7-17(37)28-23(10-15)58-36(59-28)4-3-35(54)11-19(44-55)33(52)43-13-22(49)27(50)21(48)12-42-32(51)18(46-60-31(35)30(36)40)8-16-9-20(47)29(25(39)24(16)38)57-6-2-5-41-34(53)26(14)45-56/h3-4,7,9-10,14,21-22,27,30-31,47-50,54-56H,2,5-6,8,11-13H2,1H3,(H,41,53)(H,42,51)(H,43,52)/b44-19+,45-26+,46-18+/t14?,21-,22-,27-,30+,31-,35-,36+/m1/s1
InChIKey
WARVIXNSALCOHG-UOBNYYPNSA-N
Compound name
(1S,9E,21E,25R,26S,27R,31E,33S,36S,37S)-5,17,18,36-tetrabromo-25,26,27,33,41-pentahydroxy-9,31-bis(hydroxyimino)-8-methyl-2,15,38,43-tetraoxa-11,23,29,39-tetrazahexacyclo[19.14.4.216,19.11,4.13,7.033,37]tritetraconta-3,5,7(42),16(41),17,19(40),21(39),34-octaene-10,22,30-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1093.918 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.9253 298.2
[M+Na]+ 1116.9072 299.6
[M-H]- 1092.9107 295.2
[M+NH4]+ 1111.9518 297.7
[M+K]+ 1132.8812 294.9
[M+H-H2O]+ 1076.9153 293.0
[M+HCOO]- 1138.9162 298.0
[M+CH3COO]- 1152.9319 298.9
[M+Na-2H]- 1114.8927 298.6
[M]+ 1093.9175 299.5
[M]- 1093.9185 299.5
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

No patent data available for this compound.