CID 3042513

59866-83-0

Structural Information

Molecular Formula
C55H94N12O12
SMILES
CCC(C)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)O)CC(C)C)C(C)C)CCN)CC(C)C)CC2=CC=CC=C2)CCN)C(C)CC)CCN
InChI
InChI=1S/C55H94N12O12/c1-12-32(9)42-28-43(69)59-36(19-22-56)48(71)66-45(33(10)13-2)54(77)61-37(20-23-57)47(70)63-41(27-35-17-15-14-16-18-35)51(74)62-39(25-29(3)4)50(73)60-38(21-24-58)49(72)65-44(31(7)8)53(76)64-40(26-30(5)6)52(75)67-46(34(11)68)55(78)79-42/h14-18,29-34,36-42,44-46,68H,12-13,19-28,56-58H2,1-11H3,(H,59,69)(H,60,73)(H,61,77)(H,62,74)(H,63,70)(H,64,76)(H,65,72)(H,66,71)(H,67,75)
InChIKey
ZSXZLJXCWPMYNR-UHFFFAOYSA-N
Compound name
12,21,27-tris(2-aminoethyl)-18-benzyl-24,31-di(butan-2-yl)-3-(1-hydroxyethyl)-6,15-bis(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1114.7114 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.7187 323.4
[M+Na]+ 1137.7006 321.9
[M-H]- 1113.7041 310.8
[M+NH4]+ 1132.7452 317.8
[M+K]+ 1153.6746 298.7
[M+H-H2O]+ 1097.7087 289.6
[M+HCOO]- 1159.7096 317.4
[M+CH3COO]- 1173.7253 319.0
[M+Na-2H]- 1135.6861 331.6
[M]+ 1114.7109 329.3
[M]- 1114.7119 329.3
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.