CID 156336120

Rmc-6291

Structural Information

Molecular Formula
C55H78FN9O8
SMILES
CCN1C2=C3C=C(C=C2)N4CCO[C@H](C4)C[C@@H](C(=O)N5CCC[C@H](N5)C(=O)OCC(CC3=C1C6=C(N=CC=C6)[C@H](C)OC)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)C7(CCN(CC7)C(=O)C#CC(C)(C)N(C)C)F
InChI
InChI=1S/C55H78FN9O8/c1-13-64-44-19-18-37-30-40(44)41(48(64)39-16-14-24-57-46(39)36(4)71-12)32-53(5,6)34-73-51(69)42-17-15-25-65(59-42)50(68)43(31-38-33-63(37)28-29-72-38)58-49(67)47(35(2)3)61(11)52(70)55(56)22-26-62(27-23-55)45(66)20-21-54(7,8)60(9)10/h14,16,18-19,24,30,35-36,38,42-43,47,59H,13,15,17,22-23,25-29,31-34H2,1-12H3,(H,58,67)/t36-,38-,42-,43-,47-/m0/s1
InChIKey
HJNFYLSFWYRSHS-CMZSUCOPSA-N
Compound name
1-[4-(dimethylamino)-4-methylpent-2-ynoyl]-N-[(2S)-1-[[(6S,8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]pyridin-3-yl]-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

1011.59576 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.6030 318.8
[M+Na]+ 1034.5850 320.2
[M-H]- 1010.5885 307.5
[M+NH4]+ 1029.6296 316.2
[M+K]+ 1050.5589 301.7
[M+H-H2O]+ 994.59302 294.6
[M+HCOO]- 1056.5940 316.1
[M+CH3COO]- 1070.6096 317.7
[M+Na-2H]- 1032.5704 325.4
[M]+ 1011.5952 340.5
[M]- 1011.5963 340.5
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

patents stripe