CID 460273

147664-18-4

Structural Information

Molecular Formula
C42H73N9O4
SMILES
CCCCCCCCC[C@H]1CC2CCC3N2C(=N[C@@H](C3C(=O)OCCCCCCCCCC4C(=C5CCCN5C(=N4)N)C(=O)OCCCCN=C(N)N)C)N1
InChI
InChI=1S/C42H73N9O4/c1-3-4-5-6-8-11-14-20-31-29-32-23-24-35-36(30(2)47-42(48-31)51(32)35)38(52)54-27-17-13-10-7-9-12-15-21-33-37(34-22-19-26-50(34)41(45)49-33)39(53)55-28-18-16-25-46-40(43)44/h30-33,35-36H,3-29H2,1-2H3,(H2,45,49)(H,47,48)(H4,43,44,46)/t30-,31+,32?,33?,35?,36?/m1/s1
InChIKey
WZGMBJKFYVONHF-PSFKQYMZSA-N
Compound name
9-[1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (6R,10S)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

767.57855 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.58583 280.1
[M+Na]+ 790.56777 271.6
[M-H]- 766.57127 276.6
[M+NH4]+ 785.61237 273.7
[M+K]+ 806.54171 266.3
[M+H-H2O]+ 750.57581 268.2
[M+HCOO]- 812.57675 279.7
[M+CH3COO]- 826.59240 305.6
[M+Na-2H]- 788.55322 283.4
[M]+ 767.57800 279.6
[M]- 767.57910 279.6
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.