CID 474876

Ddc-hept conjugate

Structural Information

Molecular Formula
C40H61N7O6S
SMILES
CCC1=C(N(C(=O)NC1=O)CCCCC(=O)NCCCCCCCCCCCCNNC2=NC(=O)N(C=C2)[C@H]3CC[C@H](O3)CO)SC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C40H61N7O6S/c1-4-33-37(50)44-40(52)47(38(33)54-32-26-29(2)25-30(3)27-32)23-16-13-17-35(49)41-21-14-11-9-7-5-6-8-10-12-15-22-42-45-34-20-24-46(39(51)43-34)36-19-18-31(28-48)53-36/h20,24-27,31,36,42,48H,4-19,21-23,28H2,1-3H3,(H,41,49)(H,43,45,51)(H,44,50,52)/t31-,36+/m0/s1
InChIKey
SRAKXSQNMLMEBG-SVXHESJVSA-N
Compound name
5-[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxopyrimidin-1-yl]-N-[12-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hydrazinyl]dodecyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

767.4404 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.44768 284.3
[M+Na]+ 790.42962 282.5
[M-H]- 766.43312 288.2
[M+NH4]+ 785.47422 273.3
[M+K]+ 806.40356 274.5
[M+H-H2O]+ 750.43766 270.6
[M+HCOO]- 812.43860 290.0
[M+CH3COO]- 826.45425 296.5
[M+Na-2H]- 788.41507 275.5
[M]+ 767.43985 291.7
[M]- 767.44095 291.7
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.