CID 155543788

Chembl4525734

Structural Information

Molecular Formula
C37H44F2N8O8S
SMILES
CC(C)(C1=CN=C(C=C1)N2CCN(CC2)C3=NN=C(C4=CC=CC=C43)CC5=CC(C(C=C5F)(O)F)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C37H44F2N8O8S/c1-36(2,54)22-7-9-30(41-18-22)46-11-13-47(14-12-46)33-24-6-4-3-5-23(24)27(44-45-33)15-21-16-29(37(39,55)17-25(21)38)56-20-28(34(51)42-19-32(49)50)43-31(48)10-8-26(40)35(52)53/h3-7,9,16-18,26,28-29,54-55H,8,10-15,19-20,40H2,1-2H3,(H,42,51)(H,43,48)(H,49,50)(H,52,53)/t26-,28-,29?,37?/m0/s1
InChIKey
OXBHJAFSFKLPTK-OOAYRKDSSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4,6-difluoro-6-hydroxy-3-[[4-[4-[5-(2-hydroxypropan-2-yl)pyridin-2-yl]piperazin-1-yl]phthalazin-1-yl]methyl]cyclohexa-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

798.29706 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.30434 258.2
[M+Na]+ 821.28628 264.4
[M-H]- 797.28978 253.0
[M+NH4]+ 816.33088 259.6
[M+K]+ 837.26022 248.1
[M+H-H2O]+ 781.29432 236.6
[M+HCOO]- 843.29526 260.7
[M+CH3COO]- 857.31091 264.0
[M+Na-2H]- 819.27173 274.6
[M]+ 798.29651 289.5
[M]- 798.29761 289.5
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

No patent data available for this compound.