CID 16130917

Ac-asp-thr-glu-asp-val-val-pro-azaabu-4-nitro-phenyl ester

Structural Information

Molecular Formula
C43H62N10O19
SMILES
CCN(C(=O)OC1=CC=C(C=C1)[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/C43H62N10O19/c1-8-52(43(69)72-25-13-11-24(12-14-25)53(70)71)50-39(65)29-10-9-17-51(29)42(68)34(21(4)5)48-40(66)33(20(2)3)47-38(64)28(19-32(60)61)46-36(62)26(15-16-30(56)57)45-41(67)35(22(6)54)49-37(63)27(18-31(58)59)44-23(7)55/h11-14,20-22,26-29,33-35,54H,8-10,15-19H2,1-7H3,(H,44,55)(H,45,67)(H,46,62)(H,47,64)(H,48,66)(H,49,63)(H,50,65)(H,56,57)(H,58,59)(H,60,61)/t22-,26+,27+,28+,29+,33+,34+,35+/m1/s1
InChIKey
OLILGIWITNAURN-PTZRPECPSA-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-(4-nitrophenoxy)carbonylamino]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

1022.41925 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.4265 299.0
[M+Na]+ 1045.4085 288.5
[M-H]- 1021.4120 309.1
[M+NH4]+ 1040.4531 300.0
[M+K]+ 1061.3824 288.9
[M+H-H2O]+ 1005.4165 275.0
[M+HCOO]- 1067.4175 299.5
[M+CH3COO]- 1081.4331 301.1
[M+Na-2H]- 1043.3939 344.9
[M]+ 1022.4187 336.2
[M]- 1022.4198 336.2
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.