CID 135849757

Einecs 267-121-0

Structural Information

Molecular Formula
C64H86N12O8S4
SMILES
CCCCN(CCCC)S(=O)(=O)C1=CC2=C(C=C1)C3=NC4=NC(=NC5=NC(=NC6=C7C=CC(=CC7=C(N6)N=C2N3)S(=O)(=O)N(CCCC)CCCC)C8=C5C=CC=C8S(=O)(=O)N(CCCC)CCCC)C9=C4C(=CC=C9)S(=O)(=O)N(CCCC)CCCC
InChI
InChI=1S/C64H86N12O8S4/c1-9-17-35-73(36-18-10-2)85(77,78)45-31-33-47-51(43-45)61-65-57(47)69-63-55-49(27-25-29-53(55)87(81,82)75(39-21-13-5)40-22-14-6)59(71-63)67-60-50-28-26-30-54(88(83,84)76(41-23-15-7)42-24-16-8)56(50)64(72-60)70-58-48-34-32-46(44-52(48)62(66-58)68-61)86(79,80)74(37-19-11-3)38-20-12-4/h25-34,43-44H,9-24,35-42H2,1-8H3,(H2,65,66,67,68,69,70,71,72)
InChIKey
UZFTXJZCJWHKLI-UHFFFAOYSA-N
Compound name
5-N,5-N,17-N,17-N,25-N,25-N,33-N,33-N-octabutyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1278.5575 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1279.5648 312.2
[M+Na]+ 1301.5467 330.2
[M-H]- 1277.5502 312.0
[M+NH4]+ 1296.5913 318.5
[M+K]+ 1317.5207 312.1
[M+H-H2O]+ 1261.5548 296.1
[M+HCOO]- 1323.5557 318.0
[M+CH3COO]- 1337.5714 319.1
[M+Na-2H]- 1299.5322 307.9
[M]+ 1278.5570 357.7
[M]- 1278.5580 357.7
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.