CID 496469

Nsc689736

Structural Information

Molecular Formula
C72H100N4O8
SMILES
CC1C2=CC(=C3C(=C2O)CN(CO3)C(C)C4CCCCC4)C(C5=CC(=C6C(=C5O)CN(CO6)C(C)C7CCCCC7)C(C8=CC(=C9C(=C8O)CN(CO9)C(C)C2CCCCC2)C(C2=CC1=C1C(=C2O)CN(CO1)C(C)C1CCCCC1)C)C)C
InChI
InChI=1S/C72H100N4O8/c1-41-53-29-58(70-61(65(53)77)33-73(38-82-70)45(5)49-21-13-9-14-22-49)43(3)55-31-60(72-63(67(55)79)35-75(40-84-72)47(7)51-25-17-11-18-26-51)44(4)56-32-59(71-64(68(56)80)36-76(39-83-71)48(8)52-27-19-12-20-28-52)42(2)54-30-57(41)69-62(66(54)78)34-74(37-81-69)46(6)50-23-15-10-16-24-50/h29-32,41-52,77-80H,9-28,33-40H2,1-8H3
InChIKey
GCZLWHULBKTYAR-UHFFFAOYSA-N
Compound name
7,17,27,37-tetrakis(1-cyclohexylethyl)-2,12,22,32-tetramethyl-5,15,25,35-tetraoxa-7,17,27,37-tetrazanonacyclo[31.7.1.13,11.113,21.123,31.04,9.014,19.024,29.034,39]tetratetraconta-1(41),3,9,11(44),13,19,21(43),23,29,31(42),33,39-dodecaene-10,20,30,40-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1148.7542 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1149.7615 322.7
[M+Na]+ 1171.7434 326.0
[M-H]- 1147.7469 315.4
[M+NH4]+ 1166.7880 322.8
[M+K]+ 1187.7174 315.2
[M+H-H2O]+ 1131.7515 308.3
[M+HCOO]- 1193.7524 322.9
[M+CH3COO]- 1207.7681 324.3
[M+Na-2H]- 1169.7289 336.6
[M]+ 1148.7537 347.0
[M]- 1148.7547 347.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.