CID 155543789

Chembl4525735

Structural Information

Molecular Formula
C37H43FN8O8S
SMILES
CC(C)(C1=CN=C(C=C1)N2CCN(CC2)C3=NN=C(C4=CC=CC=C43)CC5=CC=C(C(C5=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)F)O
InChI
InChI=1S/C37H43FN8O8S/c1-37(2,54)22-8-11-29(40-18-22)45-13-15-46(16-14-45)34-24-6-4-3-5-23(24)27(43-44-34)17-21-7-9-25(38)33(32(21)50)55-20-28(35(51)41-19-31(48)49)42-30(47)12-10-26(39)36(52)53/h3-9,11,18,26,28,33,54H,10,12-17,19-20,39H2,1-2H3,(H,41,51)(H,42,47)(H,48,49)(H,52,53)/t26-,28-,33?/m0/s1
InChIKey
MDIWVAZGIZZFCK-ZMQPBRSMSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-fluoro-5-[[4-[4-[5-(2-hydroxypropan-2-yl)pyridin-2-yl]piperazin-1-yl]phthalazin-1-yl]methyl]-6-oxocyclohexa-2,4-dien-1-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.29083 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.29811 259.4
[M+Na]+ 801.28005 265.0
[M-H]- 777.28355 253.9
[M+NH4]+ 796.32465 260.6
[M+K]+ 817.25399 249.6
[M+H-H2O]+ 761.28809 237.6
[M+HCOO]- 823.28903 261.7
[M+CH3COO]- 837.30468 264.9
[M+Na-2H]- 799.26550 274.8
[M]+ 778.29028 290.8
[M]- 778.29138 290.8
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.