CID 16130918

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

Structural Information

Molecular Formula
C40H59N9O16
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
InChI
InChI=1S/C40H59N9O16/c1-8-17-48(40(62)65-25-13-11-24(12-14-25)49(63)64)46-36(58)28-10-9-18-47(28)39(61)32(21(4)5)45-37(59)31(20(2)3)44-35(57)27(19-30(54)55)43-34(56)26(15-16-29(52)53)42-38(60)33(22(6)50)41-23(7)51/h11-14,20-22,26-28,31-33,50H,8-10,15-19H2,1-7H3,(H,41,51)(H,42,60)(H,43,56)(H,44,57)(H,45,59)(H,46,58)(H,52,53)(H,54,55)/t22-,26+,27+,28+,31+,32+,33+/m1/s1
InChIKey
VTYMYWVZWBJVJC-QLXKQUKOSA-N
Compound name
(4S)-4-[[(2S,3R)-2-acetamido-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

921.40796 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.41524 283.5
[M+Na]+ 944.39718 276.5
[M-H]- 920.40068 292.5
[M+NH4]+ 939.44178 285.9
[M+K]+ 960.37112 275.5
[M+H-H2O]+ 904.40522 261.1
[M+HCOO]- 966.40616 285.8
[M+CH3COO]- 980.42181 288.0
[M+Na-2H]- 942.38263 328.1
[M]+ 921.40741 327.6
[M]- 921.40851 327.6
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.