CID 16130912

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

Structural Information

Molecular Formula
C44H64N10O19
SMILES
CCCN(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/C44H64N10O19/c1-8-17-53(44(70)73-26-13-11-25(12-14-26)54(71)72)51-40(66)30-10-9-18-52(30)43(69)35(22(4)5)49-41(67)34(21(2)3)48-39(65)29(20-33(61)62)47-37(63)27(15-16-31(57)58)46-42(68)36(23(6)55)50-38(64)28(19-32(59)60)45-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,45,56)(H,46,68)(H,47,63)(H,48,65)(H,49,67)(H,50,64)(H,51,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKey
MQBSPHKUEZQPIL-XZGQIACESA-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-[(2S)-2-[[(4-nitrophenoxy)carbonyl-propylamino]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-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

1036.4349 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.4422 301.3
[M+Na]+ 1059.4241 290.8
[M-H]- 1035.4276 311.5
[M+NH4]+ 1054.4687 302.3
[M+K]+ 1075.3981 291.2
[M+H-H2O]+ 1019.4322 277.2
[M+HCOO]- 1081.4331 301.7
[M+CH3COO]- 1095.4488 303.3
[M+Na-2H]- 1057.4096 347.3
[M]+ 1036.4344 338.4
[M]- 1036.4354 338.4
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.