CID 487461

Mpr-ivifd-abu(ome)

Structural Information

Molecular Formula
C39H62N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC)C(=O)OC)NC(=O)CCOC
InChI
InChI=1S/C39H62N6O11/c1-10-23(6)32(43-29(46)18-19-55-8)38(53)44-31(22(4)5)36(51)45-33(24(7)11-2)37(52)42-27(20-25-16-14-13-15-17-25)34(49)41-28(21-30(47)48)35(50)40-26(12-3)39(54)56-9/h13-17,22-24,26-28,31-33H,10-12,18-21H2,1-9H3,(H,40,50)(H,41,49)(H,42,52)(H,43,46)(H,44,53)(H,45,51)(H,47,48)/t23-,24-,26?,27-,28-,31-,32-,33-/m0/s1
InChIKey
ZKWPSVYFFZXHHF-CMQHEOTBSA-N
Compound name
(3S)-4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-(3-methoxypropanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.44763 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.45491 275.1
[M+Na]+ 813.43685 272.6
[M-H]- 789.44035 281.9
[M+NH4]+ 808.48145 277.9
[M+K]+ 829.41079 265.0
[M+H-H2O]+ 773.44489 253.3
[M+HCOO]- 835.44583 278.3
[M+CH3COO]- 849.46148 310.9
[M+Na-2H]- 811.42230 313.9
[M]+ 790.44708 316.3
[M]- 790.44818 316.3
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.