CID 476647

Elefpegg

Structural Information

Molecular Formula
C39H56N8O15
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C39H56N8O15/c1-21(2)17-26(45-34(57)23(40)10-13-30(49)50)37(60)43-25(12-15-32(53)54)36(59)46-27(18-22-7-4-3-5-8-22)39(62)47-16-6-9-28(47)38(61)44-24(11-14-31(51)52)35(58)42-19-29(48)41-20-33(55)56/h3-5,7-8,21,23-28H,6,9-20,40H2,1-2H3,(H,41,48)(H,42,58)(H,43,60)(H,44,61)(H,45,57)(H,46,59)(H,49,50)(H,51,52)(H,53,54)(H,55,56)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
ODLZOAMXMUEDCQ-QUQVWLGBSA-N
Compound name
(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

876.38654 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.39382 280.5
[M+Na]+ 899.37576 273.6
[M-H]- 875.37926 285.6
[M+NH4]+ 894.42036 281.0
[M+K]+ 915.34970 273.6
[M+H-H2O]+ 859.38380 256.0
[M+HCOO]- 921.38474 281.1
[M+CH3COO]- 935.40039 283.5
[M+Na-2H]- 897.36121 314.3
[M]+ 876.38599 310.3
[M]- 876.38709 310.3
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.