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)-2-pyridinyl]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]+ 779.298106 259.4
[M+Na]+ 801.280048 265.0
[M-H]- 777.283554 253.9
[M+NH4]+ 796.324653 260.6
[M+K]+ 817.253988 249.6
[M+H-H2O]+ 761.288090 237.6
[M+HCOO]- 823.289031 261.7
[M+CH3COO]- 837.304681 264.9
[M+Na-2H]- 799.265496 274.8
[M]+ 778.29028142 290.8
[M]- 778.29137858 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.