CID 492528

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

Structural Information

Molecular Formula
C42H66Cl3N9O17
SMILES
CCCN(C(=O)OC(C)(C)C(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/C42H66Cl3N9O17/c1-10-15-54(40(70)71-41(8,9)42(43,44)45)52-36(66)26-12-11-16-53(26)39(69)31(20(4)5)50-37(67)30(19(2)3)49-35(65)25(18-29(61)62)48-33(63)23(13-14-27(57)58)47-38(68)32(21(6)55)51-34(64)24(17-28(59)60)46-22(7)56/h19-21,23-26,30-32,55H,10-18H2,1-9H3,(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)/t21-,23+,24+,25+,26+,30+,31+,32+/m1/s1
InChIKey
ZRRBFQWDNYWGBK-XTXFBALLSA-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-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]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

1
References

0
Patents

1073.3643 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.3716 252.0
[M+Na]+ 1096.3535 244.1
[M-H]- 1072.3570 260.7
[M+NH4]+ 1091.3981 252.9
[M+K]+ 1112.3275 242.1
[M+H-H2O]+ 1056.3616 230.3
[M+HCOO]- 1118.3625 253.6
[M+CH3COO]- 1132.3782 256.4
[M+Na-2H]- 1094.3390 293.6
[M]+ 1073.3638 277.4
[M]- 1073.3648 277.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.