CID 139590358

Carbamidocyclophane u

Structural Information

Molecular Formula
C37H53Br4NO7
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)CCCC(Br)Br
InChI
InChI=1S/C37H53Br4NO7/c1-21-9-3-5-11-24(14-8-16-32(40)41)34-29(45)19-26(20-30(34)46)36(49-37(42)48)22(2)10-4-6-12-23(13-7-15-31(38)39)33-27(43)17-25(35(21)47)18-28(33)44/h17-24,31-32,35-36,43-47H,3-16H2,1-2H3,(H2,42,48)/t21-,22-,23+,24+,35+,36+/m0/s1
InChIKey
IUDYVLGONCYFPN-PLKRWIMUSA-N
Compound name
[(2R,3S,8R,13R,14S,19R)-8,19-bis(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

939.05554 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.06282 312.5
[M+Na]+ 962.04476 314.9
[M-H]- 938.04826 311.2
[M+NH4]+ 957.08936 312.5
[M+K]+ 978.01870 308.0
[M+H-H2O]+ 922.05280 305.2
[M+HCOO]- 984.05374 312.6
[M+CH3COO]- 998.06939 313.1
[M+Na-2H]- 960.03021 313.6
[M]+ 939.05499 315.9
[M]- 939.05609 315.9
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.