CID 483679

Succ-d-e-mef-bgl-l-abu-b(oh)2

Structural Information

Molecular Formula
C39H59BN6O14
SMILES
B(C(CC=C)(C(=O)[C@H](CC(C)C)NC(=O)C(C(C)(C)C)NC(=O)[C@H](CC1=CC=CC(=C1)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)N)(O)O
InChI
InChI=1S/C39H59BN6O14/c1-8-16-39(41,40(59)60)33(54)25(17-21(2)3)44-37(58)32(38(5,6)7)46-36(57)26(19-23-11-9-10-22(4)18-23)45-34(55)24(12-14-29(48)49)43-35(56)27(20-31(52)53)42-28(47)13-15-30(50)51/h8-11,18,21,24-27,32,59-60H,1,12-17,19-20,41H2,2-7H3,(H,42,47)(H,43,56)(H,44,58)(H,45,55)(H,46,57)(H,48,49)(H,50,51)(H,52,53)/t24-,25-,26-,27-,32?,39?/m0/s1
InChIKey
MOLKMJVNNGCPJF-IOOGSZDBSA-N
Compound name
(4S)-5-[[(2S)-1-[[1-[[(4S)-6-amino-6-borono-2-methyl-5-oxonon-8-en-4-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(3-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

0
References

0
Patents

846.4182 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.42548 261.2
[M+Na]+ 869.40742 257.5
[M-H]- 845.41092 268.1
[M+NH4]+ 864.45202 263.3
[M+K]+ 885.38136 251.7
[M+H-H2O]+ 829.41546 238.9
[M+HCOO]- 891.41640 264.0
[M+CH3COO]- 905.43205 313.6
[M+Na-2H]- 867.39287 300.7
[M]+ 846.41765 293.3
[M]- 846.41875 293.3
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.