CID 492534

Ac-asp-thr-glu-asp-val-val-pro-azaabu-1,2,2,2-tetrachloro-ethyl ester

Structural Information

Molecular Formula
C39H59Cl4N9O17
SMILES
CCN(C(=O)OC(C(Cl)(Cl)Cl)Cl)NC(=O)[C@@H]1CCCN1C(=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/C39H59Cl4N9O17/c1-8-52(38(68)69-37(40)39(41,42)43)50-33(64)23-10-9-13-51(23)36(67)28(17(4)5)48-34(65)27(16(2)3)47-32(63)22(15-26(59)60)46-30(61)20(11-12-24(55)56)45-35(66)29(18(6)53)49-31(62)21(14-25(57)58)44-19(7)54/h16-18,20-23,27-29,37,53H,8-15H2,1-7H3,(H,44,54)(H,45,66)(H,46,61)(H,47,63)(H,48,65)(H,49,62)(H,50,64)(H,55,56)(H,57,58)(H,59,60)/t18-,20+,21+,22+,23+,27+,28+,29+,37?/m1/s1
InChIKey
SWYHBWPZVINSGA-IQWKXEOVSA-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-[[ethyl(1,2,2,2-tetrachloroethoxycarbonyl)amino]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

1065.2783 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.2856 246.6
[M+Na]+ 1088.2675 238.6
[M-H]- 1064.2710 255.0
[M+NH4]+ 1083.3121 247.5
[M+K]+ 1104.2415 237.4
[M+H-H2O]+ 1048.2756 226.1
[M+HCOO]- 1110.2765 248.3
[M+CH3COO]- 1124.2922 251.1
[M+Na-2H]- 1086.2530 286.9
[M]+ 1065.2778 271.9
[M]- 1065.2788 271.9
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.