CID 492510

Ac-asp-thr-glu-asp-val-val-pro-azanval-4-chloro-phenyl ester

Structural Information

Molecular Formula
C44H64ClN9O17
SMILES
CCCN(C(=O)OC1=CC=C(C=C1)Cl)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C44H64ClN9O17/c1-8-17-54(44(70)71-26-13-11-25(45)12-14-26)52-40(66)30-10-9-18-53(30)43(69)35(22(4)5)50-41(67)34(21(2)3)49-39(65)29(20-33(61)62)48-37(63)27(15-16-31(57)58)47-42(68)36(23(6)55)51-38(64)28(19-32(59)60)46-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,46,56)(H,47,68)(H,48,63)(H,49,65)(H,50,67)(H,51,64)(H,52,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKey
OUSIUPACNLAOCH-XZGQIACESA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(4-chlorophenoxy)carbonyl-propylamino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1025.4109 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.4182 295.9
[M+Na]+ 1048.4001 286.9
[M-H]- 1024.4036 304.6
[M+NH4]+ 1043.4447 296.5
[M+K]+ 1064.3741 285.4
[M+H-H2O]+ 1008.4082 270.7
[M+HCOO]- 1070.4091 296.1
[M+CH3COO]- 1084.4248 297.9
[M+Na-2H]- 1046.3856 334.7
[M]+ 1025.4104 326.7
[M]- 1025.4114 326.7
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.