CID 155565784

Chembl4594266

Structural Information

Molecular Formula
C52H58FN9O13
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)CCC8=O)O
InChI
InChI=1S/C52H58FN9O13/c1-3-52(73)33-19-38-48-31(24-62(38)50(71)32(33)25-75-51(52)72)47-35(14-13-30-28(2)34(53)20-36(60-48)46(30)47)58-43(67)26-74-27-57-41(65)22-56-49(70)37(18-29-10-6-4-7-11-29)59-42(66)23-55-40(64)21-54-39(63)12-8-5-9-17-61-44(68)15-16-45(61)69/h4,6-7,10-11,19-20,35,37,73H,3,5,8-9,12-18,21-27H2,1-2H3,(H,54,63)(H,55,64)(H,56,70)(H,57,65)(H,58,67)(H,59,66)/t35-,37-,52-/m0/s1
InChIKey
RKZSKPQVOKHTCP-MCZRLCSDSA-N
Compound name
6-(2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

48
Patents

1035.4138 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.4211 308.2
[M+Na]+ 1058.4030 309.3
[M-H]- 1034.4065 307.4
[M+NH4]+ 1053.4476 309.8
[M+K]+ 1074.3770 308.0
[M+H-H2O]+ 1018.4111 290.8
[M+HCOO]- 1080.4120 309.6
[M+CH3COO]- 1094.4277 311.5
[M+Na-2H]- 1056.3885 328.2
[M]+ 1035.4133 337.1
[M]- 1035.4143 337.1
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