CID 381126

Nsc667439

Structural Information

Molecular Formula
C132H228N4O8
SMILES
CCCCCCCCCCN(CCCCCCCCCC)C(=O)COC1=C2CC3=CC(=CC(=C3OCC(=O)N(CCCCCCCCCC)CCCCCCCCCC)CC4=C(C(=CC(=C4)C(C)(C)C)CC5=C(C(=CC(=C5)C(C)(C)C)CC1=CC(=C2)C(C)(C)C)OCC(=O)N(CCCCCCCCCC)CCCCCCCCCC)OCC(=O)N(CCCCCCCCCC)CCCCCCCCCC)C(C)(C)C
InChI
InChI=1S/C132H228N4O8/c1-21-29-37-45-53-61-69-77-85-133(86-78-70-62-54-46-38-30-22-2)121(137)105-141-125-109-93-111-99-118(130(12,13)14)101-113(126(111)142-106-122(138)134(87-79-71-63-55-47-39-31-23-3)88-80-72-64-56-48-40-32-24-4)95-115-103-120(132(18,19)20)104-116(128(115)144-108-124(140)136(91-83-75-67-59-51-43-35-27-7)92-84-76-68-60-52-44-36-28-8)96-114-102-119(131(15,16)17)100-112(94-110(125)98-117(97-109)129(9,10)11)127(114)143-107-123(139)135(89-81-73-65-57-49-41-33-25-5)90-82-74-66-58-50-42-34-26-6/h97-104H,21-96,105-108H2,1-20H3
InChIKey
SBLLZHHPLLIHBY-UHFFFAOYSA-N
Compound name
N,N-didecyl-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(didecylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1997.7557 Da
Monoisotopic Mass

48.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1998.7630 459.0
[M+Na]+ 2020.7449 468.8
[M-H]- 1996.7484 403.8
[M+NH4]+ 2015.7895 433.7
[M+K]+ 2036.7189 439.2
[M+H-H2O]+ 1980.7530 433.5
[M+HCOO]- 2042.7539 399.3
[M+CH3COO]- 2056.7696 457.1
[M+Na-2H]- 2018.7304 491.0
[M]+ 1997.7552 496.1
[M]- 1997.7562 496.1
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.