CID 139590354

Carbamidocyclophane q

Structural Information

Molecular Formula
C38H54Br4N2O8
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]1OC(=O)N)C=C3O)O)CCCC(Br)Br)C)OC(=O)N)O)CCCC(Br)Br
InChI
InChI=1S/C38H54Br4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50)/t21-,22-,23+,24+,35+,36+/m0/s1
InChIKey
OHWUDMVJYPQYDU-PLKRWIMUSA-N
Compound name
[(2R,3S,8R,13R,14S,19R)-13-carbamoyloxy-8,19-bis(4,4-dibromobutyl)-10,21,24,26-tetrahydroxy-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

982.06134 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.06862 312.6
[M+Na]+ 1005.0506 314.8
[M-H]- 981.05406 311.4
[M+NH4]+ 1000.0952 312.6
[M+K]+ 1021.0245 308.1
[M+H-H2O]+ 965.05860 305.2
[M+HCOO]- 1027.0595 312.7
[M+CH3COO]- 1041.0752 313.2
[M+Na-2H]- 1003.0360 314.4
[M]+ 982.06079 316.6
[M]- 982.06189 316.6
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.