CID 139590357

Carbamidocyclophane t

Structural Information

Molecular Formula
C37H54Br3NO7
SMILES
C[C@H]1CCCC[C@@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@@H](C3=C(C=C([C@@H]1O)C=C3O)O)CCCC(Br)Br)C)OC(=O)N)O)CCCCBr
InChI
InChI=1S/C37H54Br3NO7/c1-22-10-3-5-12-24(14-7-8-17-38)33-30(44)20-27(21-31(33)45)36(48-37(41)47)23(2)11-4-6-13-25(15-9-16-32(39)40)34-28(42)18-26(35(22)46)19-29(34)43/h18-25,32,35-36,42-46H,3-17H2,1-2H3,(H2,41,47)/t22-,23-,24+,25+,35+,36+/m0/s1
InChIKey
RSYMSFYFRRTHOX-IULTZZOBSA-N
Compound name
[(2R,3S,8R,13R,14S,19R)-19-(4-bromobutyl)-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.145 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.15228 310.9
[M+Na]+ 884.13422 314.9
[M-H]- 860.13772 308.4
[M+NH4]+ 879.17882 310.8
[M+K]+ 900.10816 303.6
[M+H-H2O]+ 844.14226 298.9
[M+HCOO]- 906.14320 311.1
[M+CH3COO]- 920.15885 312.0
[M+Na-2H]- 882.11967 312.4
[M]+ 861.14445 316.0
[M]- 861.14555 316.0
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.