CID 6479716

(e)-4-[[(1s)-2-[[(1s)-2-[[12-[[(1s,2r)-1-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
C40H62N6O10
SMILES
CC[C@@H](C)[C@@H](C(=O)N)NC(=O)CCCCCCCCCCCNC(=O)[C@H](CC1=CC(=C(C=C1)O)[N+](=O)[O-])NC(=O)[C@H](CC2CCCCC2)NC(=O)/C=C/C(=O)O
InChI
InChI=1S/C40H62N6O10/c1-3-27(2)37(38(41)52)45-34(48)18-14-9-7-5-4-6-8-10-15-23-42-39(53)30(25-29-19-20-33(47)32(26-29)46(55)56)44-40(54)31(24-28-16-12-11-13-17-28)43-35(49)21-22-36(50)51/h19-22,26-28,30-31,37,47H,3-18,23-25H2,1-2H3,(H2,41,52)(H,42,53)(H,43,49)(H,44,54)(H,45,48)(H,50,51)/b22-21+/t27-,30+,31+,37+/m1/s1
InChIKey
KDOSALYREQUODZ-USPSDGMASA-N
Compound name
(E)-4-[[(2S)-1-[[(2S)-1-[[12-[[(2S,3R)-1-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

786.45276 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.46004 265.0
[M+Na]+ 809.44198 264.4
[M-H]- 785.44548 268.9
[M+NH4]+ 804.48658 274.7
[M+K]+ 825.41592 260.2
[M+H-H2O]+ 769.45002 245.5
[M+HCOO]- 831.45096 248.9
[M+CH3COO]- 845.46661 296.6
[M+Na-2H]- 807.42743 308.7
[M]+ 786.45221 308.4
[M]- 786.45331 308.4
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.