CID 500562

Asp-glu-val-val-pro-derivative

Structural Information

Molecular Formula
C27H45BN6O11
SMILES
B(C1(CC1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N)(O)O
InChI
InChI=1S/C27H45BN6O11/c1-13(2)20(31-23(40)16(7-8-18(35)36)30-22(39)15(29)12-19(37)38)25(42)32-21(14(3)4)26(43)34-11-5-6-17(34)24(41)33-27(9-10-27)28(44)45/h13-17,20-21,44-45H,5-12,29H2,1-4H3,(H,30,39)(H,31,40)(H,32,42)(H,33,41)(H,35,36)(H,37,38)/t15-,16-,17-,20-,21-/m0/s1
InChIKey
RHEDSODULJMVIX-RNEDXHKXSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[(1-boronocyclopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.3239 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.33118 222.0
[M+Na]+ 663.31312 221.8
[M-H]- 639.31662 225.4
[M+NH4]+ 658.35772 224.2
[M+K]+ 679.28706 218.8
[M+H-H2O]+ 623.32116 199.9
[M+HCOO]- 685.32210 225.8
[M+CH3COO]- 699.33775 274.8
[M+Na-2H]- 661.29857 253.1
[M]+ 640.32335 250.3
[M]- 640.32445 250.3
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

No patent data available for this compound.