CID 11980006

(e)-4-[[(1s)-2-[[(1s)-2-[[12-[[(1s,2r)-1-[[(1s)-2-amino-1-[(4-hydroxy-3-nitro-phenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-12-oxo-dodecyl]amino]-1-[(4-hydroxy-3-nitro-phenyl)methyl]-2-oxo-ethyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]amino]-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C49H70N8O14
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1=CC(=C(C=C1)O)[N+](=O)[O-])C(=O)N)NC(=O)CCCCCCCCCCCNC(=O)[C@H](CC2=CC(=C(C=C2)O)[N+](=O)[O-])NC(=O)[C@H](CC3CCCCC3)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C49H70N8O14/c1-3-31(2)45(49(67)53-35(46(50)64)27-33-19-21-40(58)38(29-33)56(68)69)55-42(60)18-14-9-7-5-4-6-8-10-15-25-51-47(65)36(28-34-20-22-41(59)39(30-34)57(70)71)54-48(66)37(26-32-16-12-11-13-17-32)52-43(61)23-24-44(62)63/h19-24,29-32,35-37,45,58-59H,3-18,25-28H2,1-2H3,(H2,50,64)(H,51,65)(H,52,61)(H,53,67)(H,54,66)(H,55,60)(H,62,63)/b24-23+/t31-,35+,36+,37+,45+/m1/s1
InChIKey
ZDNIYLRJHBNWFO-UNSOUNPSSA-N
Compound name
(E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]amino]-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

994.50116 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.50844 282.4
[M+Na]+ 1017.4904 280.2
[M-H]- 993.49388 290.8
[M+NH4]+ 1012.5350 287.1
[M+K]+ 1033.4643 277.8
[M+H-H2O]+ 977.49842 263.3
[M+HCOO]- 1039.4994 287.2
[M+CH3COO]- 1053.5150 317.6
[M+Na-2H]- 1015.4758 338.0
[M]+ 994.50061 336.6
[M]- 994.50171 336.6
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.