CID 155543786

Chembl4525732

Structural Information

Molecular Formula
C37H43FN8O8S
SMILES
CC(C)(C1=CN=C(C=C1)N2CCN(CC2)C3=NN=C(C4=CC=CC=C43)CC5=C(C(=C(C=C5)F)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)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/h3-9,11,18,26,28,50,54H,10,12-17,19-20,39H2,1-2H3,(H,41,51)(H,42,47)(H,48,49)(H,52,53)/t26-,28-/m0/s1
InChIKey
DDVLZUIQPFXTQY-XCZPVHLTSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[6-fluoro-2-hydroxy-3-[[4-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazin-1-yl]methyl]phenyl]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

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.298106 259.2
[M+Na]+ 801.280048 265.4
[M-H]- 777.283554 254.0
[M+NH4]+ 796.324653 260.8
[M+K]+ 817.253988 250.2
[M+H-H2O]+ 761.288090 237.5
[M+HCOO]- 823.289031 261.8
[M+CH3COO]- 837.304681 265.0
[M+Na-2H]- 799.265496 274.8
[M]+ 778.29028142 292.0
[M]- 778.29137858 292.0
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.