CID 6917685

Org-2766

Structural Information

Molecular Formula
C40H55N9O11S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)N
InChI
InChI=1S/C40H55N9O11S/c1-61(59,60)19-17-28(42)35(52)45-30(15-16-34(50)51)37(54)48-32(22-27-23-43-24-44-27)39(56)47-31(20-25-10-4-2-5-11-25)38(55)46-29(14-8-9-18-41)36(53)49-33(40(57)58)21-26-12-6-3-7-13-26/h2-7,10-13,23-24,28-33H,8-9,14-22,41-42H2,1H3,(H,43,44)(H,45,52)(H,46,55)(H,47,56)(H,48,54)(H,49,53)(H,50,51)(H,57,58)/t28-,29+,30-,31-,32-,33-/m0/s1
InChIKey
QUCFVNGGGFLOES-ACQYNFKHSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2R)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

206
References

268
Patents

869.37415 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.38143 278.9
[M+Na]+ 892.36337 279.5
[M-H]- 868.36687 282.6
[M+NH4]+ 887.40797 281.8
[M+K]+ 908.33731 275.6
[M+H-H2O]+ 852.37141 254.5
[M+HCOO]- 914.37235 281.9
[M+CH3COO]- 928.38800 284.2
[M+Na-2H]- 890.34882 308.2
[M]+ 869.37360 320.9
[M]- 869.37470 320.9
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