CID 16130914

Ac-asp-thr-glu-asp-val-val-pro-azanval-3,5-dinitrophenyl

Structural Information

Molecular Formula
C44H63N11O20
SMILES
CCCN(C(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])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/C44H63N11O20/c1-8-13-53(43(70)24-15-25(54(72)73)17-26(16-24)55(74)75)51-40(67)30-10-9-14-52(30)44(71)35(21(4)5)49-41(68)34(20(2)3)48-39(66)29(19-33(62)63)47-37(64)27(11-12-31(58)59)46-42(69)36(22(6)56)50-38(65)28(18-32(60)61)45-23(7)57/h15-17,20-22,27-30,34-36,56H,8-14,18-19H2,1-7H3,(H,45,57)(H,46,69)(H,47,64)(H,48,66)(H,49,68)(H,50,65)(H,51,67)(H,58,59)(H,60,61)(H,62,63)/t22-,27+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKey
SDPKJSTYXVTUGF-SONUMNJASA-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-[[(3,5-dinitrobenzoyl)-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

1065.425 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.4323 295.6
[M+Na]+ 1088.4142 285.0
[M-H]- 1064.4177 307.0
[M+NH4]+ 1083.4588 297.5
[M+K]+ 1104.3882 286.5
[M+H-H2O]+ 1048.4223 274.0
[M+HCOO]- 1110.4232 296.9
[M+CH3COO]- 1124.4389 298.5
[M+Na-2H]- 1086.3997 348.7
[M]+ 1065.4245 338.6
[M]- 1065.4255 338.6
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.