CID 492527

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

Structural Information

Molecular Formula
C40H62Cl3N9O17
SMILES
CCCN(C(=O)OCC(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/C40H62Cl3N9O17/c1-8-13-52(39(68)69-17-40(41,42)43)50-35(64)25-10-9-14-51(25)38(67)30(19(4)5)48-36(65)29(18(2)3)47-34(63)24(16-28(59)60)46-32(61)22(11-12-26(55)56)45-37(66)31(20(6)53)49-33(62)23(15-27(57)58)44-21(7)54/h18-20,22-25,29-31,53H,8-17H2,1-7H3,(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)/t20-,22+,23+,24+,25+,29+,30+,31+/m1/s1
InChIKey
LCMDIWJJNRUJBV-XJVSHLHQSA-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(2,2,2-trichloroethoxycarbonyl)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

1
References

0
Patents

1045.3329 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.3402 255.0
[M+Na]+ 1068.3221 246.5
[M-H]- 1044.3256 263.1
[M+NH4]+ 1063.3667 255.6
[M+K]+ 1084.2961 245.3
[M+H-H2O]+ 1028.3302 233.3
[M+HCOO]- 1090.3311 256.2
[M+CH3COO]- 1104.3468 259.0
[M+Na-2H]- 1066.3076 295.5
[M]+ 1045.3324 280.5
[M]- 1045.3334 280.5
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.