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 238.1
[M+Na]+ 801.28005 244.9
[M+NH4]+ 796.32465 242.9
[M+K]+ 817.25399 243.2
[M-H]- 777.28355 237.2
[M+Na-2H]- 799.26550 259.5
[M]+ 778.29028 241.1
[M]- 778.29138 241.1
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.