CID 11593027

Ph-064

Structural Information

Molecular Formula
C44H58N8O2S2
SMILES
C1CCC(CC1)C[C@H]2C3=NC(=CN3CCN2C(=O)[C@H](CSSC[C@@H](C(=O)N4CCN5C=C(N=C5[C@@H]4CC6CCCCC6)C7=CC=CC=C7)N)N)C8=CC=CC=C8
InChI
InChI=1S/C44H58N8O2S2/c45-35(43(53)51-23-21-49-27-37(33-17-9-3-10-18-33)47-41(49)39(51)25-31-13-5-1-6-14-31)29-55-56-30-36(46)44(54)52-24-22-50-28-38(34-19-11-4-12-20-34)48-42(50)40(52)26-32-15-7-2-8-16-32/h3-4,9-12,17-20,27-28,31-32,35-36,39-40H,1-2,5-8,13-16,21-26,29-30,45-46H2/t35-,36-,39-,40-/m0/s1
InChIKey
GGDNOAWICIHSAW-KEAHXZLPSA-N
Compound name
(2R)-2-amino-3-[[(2R)-2-amino-3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

35
Patents

794.4124 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.41968 250.1
[M+Na]+ 817.40162 245.3
[M-H]- 793.40512 256.9
[M+NH4]+ 812.44622 241.2
[M+K]+ 833.37556 237.9
[M+H-H2O]+ 777.40966 240.2
[M+HCOO]- 839.41060 240.9
[M+CH3COO]- 853.42625 247.5
[M+Na-2H]- 815.38707 241.2
[M]+ 794.41185 242.6
[M]- 794.41295 242.6
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

patents stripe