CID 166753033

Schembl23842082

Structural Information

Molecular Formula
C48H52Cl2FN7O6
SMILES
CN1C2=C(C=CC(=C2)C3CCN(CC3)C(=O)C4CCC(CC4)NC(=O)[C@H]5[C@@H]([C@@]6(C7=C(C=C(C=C7)Cl)NC6=O)C8(N5)CCCCC8)C9=C(C(=CC=C9)Cl)F)N(C1=O)C1CCC(=O)NC1=O
InChI
InChI=1S/C48H52Cl2FN7O6/c1-56-37-24-28(10-15-35(37)58(46(56)64)36-16-17-38(59)54-42(36)60)26-18-22-57(23-19-26)44(62)27-8-12-30(13-9-27)52-43(61)41-39(31-6-5-7-33(50)40(31)51)48(47(55-41)20-3-2-4-21-47)32-14-11-29(49)25-34(32)53-45(48)63/h5-7,10-11,14-15,24-27,30,36,39,41,55H,2-4,8-9,12-13,16-23H2,1H3,(H,52,61)(H,53,63)(H,54,59,60)/t27?,30?,36?,39-,41+,48+/m0/s1
InChIKey
CQFHGOWYJXQICA-FKDNKQOESA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

911.33405 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.34133 240.4
[M+Na]+ 934.32327 249.0
[M-H]- 910.32677 235.7
[M+NH4]+ 929.36787 242.4
[M+K]+ 950.29721 241.6
[M+H-H2O]+ 894.33131 220.8
[M+HCOO]- 956.33225 244.0
[M+CH3COO]- 970.34790 247.4
[M+Na-2H]- 932.30872 245.3
[M]+ 911.33350 259.4
[M]- 911.33460 259.4
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

patents stripe