CID 500568

Schembl8133197

Structural Information

Molecular Formula
C38H59BN6O14
SMILES
B(C(CC)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/C38H59BN6O14/c1-8-27(39(58)59)44-35(55)24(17-20(2)3)43-37(57)32(38(5,6)7)45-36(56)25(18-22-12-10-9-11-21(22)4)42-33(53)23(13-15-29(47)48)41-34(54)26(19-31(51)52)40-28(46)14-16-30(49)50/h9-12,20,23-27,32,58-59H,8,13-19H2,1-7H3,(H,40,46)(H,41,54)(H,42,53)(H,43,57)(H,44,55)(H,45,56)(H,47,48)(H,49,50)(H,51,52)/t23-,24-,25-,26-,27?,32+/m0/s1
InChIKey
PQCMWXMZNUANNC-GCHLHXSTSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(1-boronopropylamino)-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

1
Patents

834.4182 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.42548 268.1
[M+Na]+ 857.40742 263.7
[M-H]- 833.41092 275.0
[M+NH4]+ 852.45202 270.0
[M+K]+ 873.38136 258.2
[M+H-H2O]+ 817.41546 245.7
[M+HCOO]- 879.41640 270.6
[M+CH3COO]- 893.43205 312.0
[M+Na-2H]- 855.39287 307.4
[M]+ 834.41765 301.7
[M]- 834.41875 301.7
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