CID 16216032

Carbamidocyclophane e

Structural Information

Molecular Formula
C38H58N2O8
SMILES
CCCCC1CCCC[C@@H]([C@H](C2=CC(=C(C(CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)OC(=O)N)C)CCCC)C(=C2)O)O)OC(=O)N)C
InChI
InChI=1S/C38H58N2O8/c1-5-7-15-25-17-11-9-13-23(3)36(48-38(40)46)28-21-31(43)34(32(44)22-28)26(16-8-6-2)18-12-10-14-24(4)35(47-37(39)45)27-19-29(41)33(25)30(42)20-27/h19-26,35-36,41-44H,5-18H2,1-4H3,(H2,39,45)(H2,40,46)/t23-,24-,25?,26?,35+,36+/m0/s1
InChIKey
MMNOSSIKVRRNRZ-MJVHAFATSA-N
Compound name
[(2R,3S,13R,14S)-8,19-dibutyl-13-carbamoyloxy-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

670.4193 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.42658 296.2
[M+Na]+ 693.40852 303.7
[M-H]- 669.41202 291.5
[M+NH4]+ 688.45312 296.4
[M+K]+ 709.38246 283.5
[M+H-H2O]+ 653.41656 274.0
[M+HCOO]- 715.41750 297.0
[M+CH3COO]- 729.43315 299.1
[M+Na-2H]- 691.39397 301.0
[M]+ 670.41875 308.7
[M]- 670.41985 308.7
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.