CID 3009361

Dx11

Structural Information

Molecular Formula
C50H60N8O14S6
SMILES
CC(C)OC1=C2C(=C(C=C1)OC(C)C)C3=NC4=NC(=NC5=C(C(=C(N5)N=C6C(=C(C(=NC2=N3)N6)SCCCC(=O)O)SCCCC(=O)O)SCCCC(=O)O)SCCCC(=O)O)C(=C4SCCCC(=O)O)SCCCC(=O)O
InChI
InChI=1S/C50H60N8O14S6/c1-25(2)71-27-17-18-28(72-26(3)4)36-35(27)43-51-44(36)53-46-38(74-20-6-12-30(61)62)40(76-22-8-14-32(65)66)48(55-46)57-50-42(78-24-10-16-34(69)70)41(77-23-9-15-33(67)68)49(58-50)56-47-39(75-21-7-13-31(63)64)37(45(52-43)54-47)73-19-5-11-29(59)60/h17-18,25-26H,5-16,19-24H2,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,51,52,53,54,55,56,57,58)
InChIKey
QJROEKYQACGVNY-UHFFFAOYSA-N
Compound name
4-[[4,9,10,14,15-pentakis(3-carboxypropylsulfanyl)-20,23-di(propan-2-yloxy)-2,7,12,17,25,26,27,28-octazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaen-5-yl]sulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1188.2554 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1189.2627 268.7
[M+Na]+ 1211.2446 283.6
[M-H]- 1187.2481 269.0
[M+NH4]+ 1206.2892 274.5
[M+K]+ 1227.2186 269.3
[M+H-H2O]+ 1171.2527 256.9
[M+HCOO]- 1233.2536 274.9
[M+CH3COO]- 1247.2693 277.0
[M+Na-2H]- 1209.2301 265.9
[M]+ 1188.2549 308.9
[M]- 1188.2559 308.9
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.