CID 135446847

Dx18

Structural Information

Molecular Formula
C52H62N8O12S4
SMILES
CC(C)OC1=C2C(=C(C=C1)OC(C)C)C3=NC4=NC(=NC5=C6C(=CC=C(C6=C(N5)N=C7C(=C(C(=N7)N=C2N3)SCCCC(=O)O)SCCCC(=O)O)OC(C)C)OC(C)C)C(=C4SCCCC(=O)O)SCCCC(=O)O
InChI
InChI=1S/C52H62N8O12S4/c1-25(2)69-29-17-18-30(70-26(3)4)38-37(29)45-53-46(38)56-50-43(75-23-11-15-35(65)66)44(76-24-12-16-36(67)68)52(60-50)58-48-40-32(72-28(7)8)20-19-31(71-27(5)6)39(40)47(54-48)57-51-42(74-22-10-14-34(63)64)41(49(55-45)59-51)73-21-9-13-33(61)62/h17-20,25-28H,9-16,21-24H2,1-8H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H2,53,54,55,56,57,58,59,60)
InChIKey
GDNIUKYQWJXPGS-UHFFFAOYSA-N
Compound name
4-[[5,18,19-tris(3-carboxypropylsulfanyl)-10,13,24,27-tetra(propan-2-yloxy)-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(28),2,4,6(32),7,9,11,13,15,17(30),18,20,22,24,26-pentadecaen-4-yl]sulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1118.337 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.3443 280.8
[M+Na]+ 1141.3262 296.1
[M-H]- 1117.3297 280.6
[M+NH4]+ 1136.3708 286.4
[M+K]+ 1157.3002 279.8
[M+H-H2O]+ 1101.3343 265.2
[M+HCOO]- 1163.3352 286.6
[M+CH3COO]- 1177.3509 288.6
[M+Na-2H]- 1139.3117 274.3
[M]+ 1118.3365 323.4
[M]- 1118.3375 323.4
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.