CID 112130

68975-83-7

Structural Information

Molecular Formula
C54H87N9O9
SMILES
CC1(CC(CC(C1)(C)CN2C(=O)N(C(=O)N(C2=O)CC3(CC(CC(C3)(C)C)NC(=O)N4CCCCCC4=O)C)CC5(CC(CC(C5)(C)C)NC(=O)N6CCCCCC6=O)C)NC(=O)N7CCCCCC7=O)C
InChI
InChI=1S/C54H87N9O9/c1-49(2)25-37(55-43(67)58-22-16-10-13-19-40(58)64)28-52(7,31-49)34-61-46(70)62(35-53(8)29-38(26-50(3,4)32-53)56-44(68)59-23-17-11-14-20-41(59)65)48(72)63(47(61)71)36-54(9)30-39(27-51(5,6)33-54)57-45(69)60-24-18-12-15-21-42(60)66/h37-39H,10-36H2,1-9H3,(H,55,67)(H,56,68)(H,57,69)
InChIKey
XAUGVXXNNOTSRJ-UHFFFAOYSA-N
Compound name
2-oxo-N-[3,3,5-trimethyl-5-[[2,4,6-trioxo-3,5-bis[[1,3,3-trimethyl-5-[(2-oxoazepane-1-carbonyl)amino]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]cyclohexyl]azepane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1005.66266 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.6699 276.8
[M+Na]+ 1028.6519 267.6
[M-H]- 1004.6554 266.0
[M+NH4]+ 1023.6965 269.4
[M+K]+ 1044.6258 238.5
[M+H-H2O]+ 988.65992 255.5
[M+HCOO]- 1050.6609 270.4
[M+CH3COO]- 1064.6765 272.5
[M+Na-2H]- 1026.6373 281.8
[M]+ 1005.6621 276.5
[M]- 1005.6632 276.5
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.