CID 500569

Schembl7425792

Structural Information

Molecular Formula
C39H61BN6O14
SMILES
B(C(CCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)(O)O
InChI
InChI=1S/C39H61BN6O14/c1-8-11-28(40(59)60)45-36(56)25(18-21(2)3)44-38(58)33(39(5,6)7)46-37(57)26(19-23-13-10-9-12-22(23)4)43-34(54)24(14-16-30(48)49)42-35(55)27(20-32(52)53)41-29(47)15-17-31(50)51/h9-10,12-13,21,24-28,33,59-60H,8,11,14-20H2,1-7H3,(H,41,47)(H,42,55)(H,43,54)(H,44,58)(H,45,56)(H,46,57)(H,48,49)(H,50,51)(H,52,53)/t24-,25-,26-,27-,28?,33+/m0/s1
InChIKey
GCMYRRGEGLTUJD-JCRUYACPSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(1-boronobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

848.4339 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.44118 270.8
[M+Na]+ 871.42312 266.4
[M-H]- 847.42662 277.7
[M+NH4]+ 866.46772 272.7
[M+K]+ 887.39706 260.7
[M+H-H2O]+ 831.43116 248.3
[M+HCOO]- 893.43210 273.2
[M+CH3COO]- 907.44775 314.2
[M+Na-2H]- 869.40857 310.1
[M]+ 848.43335 304.3
[M]- 848.43445 304.3
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