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)-2-pyridinyl]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]+ 799.304336 258.2
[M+Na]+ 821.286278 264.4
[M-H]- 797.289784 253.0
[M+NH4]+ 816.330883 259.6
[M+K]+ 837.260218 248.1
[M+H-H2O]+ 781.294320 236.6
[M+HCOO]- 843.295261 260.7
[M+CH3COO]- 857.310911 264.0
[M+Na-2H]- 819.271726 274.6
[M]+ 798.29651142 289.5
[M]- 798.29760858 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.