CID 5272674

Dpc-ab9144-00

Structural Information

Molecular Formula
C39H70BN7O13
SMILES
B1(OC(C(O1)(C)C)(C)C)C(CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)O)NC(=O)C
InChI
InChI=1S/C39H70BN7O13/c1-21(2)19-28(46-34(55)26(14-16-30(50)51)45-37(58)32(23(5)48)42-24(6)49)36(57)43-25(13-11-12-18-41)33(54)44-27(15-17-31(52)53)35(56)47-29(20-22(3)4)40-59-38(7,8)39(9,10)60-40/h21-23,25-29,32,48H,11-20,41H2,1-10H3,(H,42,49)(H,43,57)(H,44,54)(H,45,58)(H,46,55)(H,47,56)(H,50,51)(H,52,53)/t23?,25-,26-,27-,28-,29?,32-/m0/s1
InChIKey
QPMABBACQDCWFV-PMSVJAKBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

855.51245 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.51973 287.3
[M+Na]+ 878.50167 281.4
[M-H]- 854.50517 294.4
[M+NH4]+ 873.54627 289.2
[M+K]+ 894.47561 281.1
[M+H-H2O]+ 838.50971 269.6
[M+HCOO]- 900.51065 289.2
[M+CH3COO]- 914.52630 291.5
[M+Na-2H]- 876.48712 327.0
[M]+ 855.51190 320.2
[M]- 855.51300 320.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.