CID 492526

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

Structural Information

Molecular Formula
C40H61Cl4N9O17
SMILES
CCCN(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/C40H61Cl4N9O17/c1-8-13-53(39(69)70-38(41)40(42,43)44)51-34(65)24-10-9-14-52(24)37(68)29(18(4)5)49-35(66)28(17(2)3)48-33(64)23(16-27(60)61)47-31(62)21(11-12-25(56)57)46-36(67)30(19(6)54)50-32(63)22(15-26(58)59)45-20(7)55/h17-19,21-24,28-30,38,54H,8-16H2,1-7H3,(H,45,55)(H,46,67)(H,47,62)(H,48,64)(H,49,66)(H,50,63)(H,51,65)(H,56,57)(H,58,59)(H,60,61)/t19-,21+,22+,23+,24+,28+,29+,30+,38?/m1/s1
InChIKey
YTZPTXBHHHROKG-CSGYHVINSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[propyl(1,2,2,2-tetrachloroethoxycarbonyl)amino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1079.294 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1080.3013 248.8
[M+Na]+ 1102.2832 240.8
[M-H]- 1078.2867 257.3
[M+NH4]+ 1097.3278 249.7
[M+K]+ 1118.2572 239.6
[M+H-H2O]+ 1062.2913 228.3
[M+HCOO]- 1124.2922 250.5
[M+CH3COO]- 1138.3079 253.3
[M+Na-2H]- 1100.2687 289.3
[M]+ 1079.2935 274.0
[M]- 1079.2945 274.0
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.