CID 467887

Norneoenactin conjugate

Structural Information

Molecular Formula
C42H72N8O15
SMILES
CCCCCCCC(=O)CCCCCC(=O)CCN(C(=O)[C@@H](CO)NC(=O)CCC(=O)N(CCCCN1C(=O)N(C(=O)N(C1=O)CCCCN(C(=O)C)O)CCCCN(C(=O)C)O)O)O
InChI
InChI=1S/C42H72N8O15/c1-4-5-6-7-9-18-34(54)19-10-8-11-20-35(55)23-30-50(65)39(58)36(31-51)43-37(56)21-22-38(57)49(64)29-17-14-26-46-41(60)44(24-12-15-27-47(62)32(2)52)40(59)45(42(46)61)25-13-16-28-48(63)33(3)53/h36,51,62-65H,4-31H2,1-3H3,(H,43,56)/t36-/m1/s1
InChIKey
QQQIXAVYMNDBCH-PSXMRANNSA-N
Compound name
N'-[4-[3,5-bis[4-[acetyl(hydroxy)amino]butyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]butyl]-N-[(2R)-1-[3,9-dioxohexadecyl(hydroxy)amino]-3-hydroxy-1-oxopropan-2-yl]-N'-hydroxybutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

928.5117 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.51898 293.6
[M+Na]+ 951.50092 289.5
[M-H]- 927.50442 292.7
[M+NH4]+ 946.54552 292.6
[M+K]+ 967.47486 277.1
[M+H-H2O]+ 911.50896 272.4
[M+HCOO]- 973.50990 292.9
[M+CH3COO]- 987.52555 330.6
[M+Na-2H]- 949.48637 319.9
[M]+ 928.51115 315.8
[M]- 928.51225 315.8
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.