CID 139590353

Carbamidocyclophane p

Structural Information

Molecular Formula
C38H55Br3N2O8
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)CCCCBr
InChI
InChI=1S/C38H55Br3N2O8/c1-22-10-3-5-12-24(14-7-8-17-39)33-28(44)18-26(19-29(33)45)35(50-37(42)48)23(2)11-4-6-13-25(15-9-16-32(40)41)34-30(46)20-27(21-31(34)47)36(22)51-38(43)49/h18-25,32,35-36,44-47H,3-17H2,1-2H3,(H2,42,48)(H2,43,49)/t22-,23-,24+,25+,35+,36+/m0/s1
InChIKey
CXYLXULFSYHSRC-IULTZZOBSA-N
Compound name
[(2R,3S,8R,13R,14S,19R)-8-(4-bromobutyl)-13-carbamoyloxy-19-(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

904.1509 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.15818 311.1
[M+Na]+ 927.14012 314.8
[M-H]- 903.14362 308.8
[M+NH4]+ 922.18472 311.0
[M+K]+ 943.11406 303.8
[M+H-H2O]+ 887.14816 299.0
[M+HCOO]- 949.14910 311.2
[M+CH3COO]- 963.16475 312.1
[M+Na-2H]- 925.12557 313.7
[M]+ 904.15035 317.3
[M]- 904.15145 317.3
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.