CID 3011700

Chembl443204

Structural Information

Molecular Formula
C45H80N6O6
SMILES
CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4N3C(=N[C@]5([C@H]4C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)CC(CCN)O)CCC[C@H](O5)C)N2
InChI
InChI=1S/C45H80N6O6/c1-3-38-22-16-17-27-44(57-38)33-36-24-25-39-41(45(28-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40(53)50(31-20-29-46)34-37(52)26-30-47/h16,22,35-39,41,52H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49)/t35-,36+,37?,38+,39-,41-,44+,45-/m1/s1
InChIKey
PPZWAJHYVRKUKB-IOKUSETGSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

800.61395 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.62123 289.8
[M+Na]+ 823.60317 279.7
[M-H]- 799.60667 288.1
[M+NH4]+ 818.64777 283.2
[M+K]+ 839.57711 280.8
[M+H-H2O]+ 783.61121 276.6
[M+HCOO]- 845.61215 283.4
[M+CH3COO]- 859.62780 299.7
[M+Na-2H]- 821.58862 279.3
[M]+ 800.61340 285.0
[M]- 800.61450 285.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.