CID 139590355

Carbamidocyclophane r

Structural Information

Molecular Formula
C37H56BrNO7
SMILES
CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)OC(=O)N)C)CCCCBr)C(=C2)O)O)O)C
InChI
InChI=1S/C37H56BrNO7/c1-4-5-14-25-15-8-6-12-23(2)35(44)27-19-29(40)34(30(41)20-27)26(17-10-11-18-38)16-9-7-13-24(3)36(46-37(39)45)28-21-31(42)33(25)32(43)22-28/h19-26,35-36,40-44H,4-18H2,1-3H3,(H2,39,45)/t23-,24-,25-,26+,35+,36+/m0/s1
InChIKey
ABRCNJSDUYUPRX-YXTQZPCGSA-N
Compound name
[(2R,3S,8R,13R,14S,19S)-8-(4-bromobutyl)-19-butyl-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

705.32404 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.33132 301.6
[M+Na]+ 728.31326 308.9
[M-H]- 704.31676 296.8
[M+NH4]+ 723.35786 301.5
[M+K]+ 744.28720 289.4
[M+H-H2O]+ 688.32130 284.1
[M+HCOO]- 750.32224 302.1
[M+CH3COO]- 764.33789 303.9
[M+Na-2H]- 726.29871 304.0
[M]+ 705.32349 310.3
[M]- 705.32459 310.3
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.