CID 461978

1-(2,3,4-trimethoxyphenyl)-5(s)-2,5-bis[[2-n-(methoxycarbonyl)-l-valinyl]amino]-4(s)-hydroxy-6-phenyl-2-azahexane

Structural Information

Molecular Formula
C34H51N5O10
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=C(C(=C(C=C2)OC)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C34H51N5O10/c1-20(2)27(36-33(43)48-8)31(41)35-24(17-22-13-11-10-12-14-22)25(40)19-39(38-32(42)28(21(3)4)37-34(44)49-9)18-23-15-16-26(45-5)30(47-7)29(23)46-6/h10-16,20-21,24-25,27-28,40H,17-19H2,1-9H3,(H,35,41)(H,36,43)(H,37,44)(H,38,42)/t24-,25-,27-,28-/m0/s1
InChIKey
MAQZVSKFLAUFLO-XEZODYMFSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[(2,3,4-trimethoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

689.3636 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.37088 247.7
[M+Na]+ 712.35282 265.1
[M-H]- 688.35632 264.6
[M+NH4]+ 707.39742 264.7
[M+K]+ 728.32676 257.5
[M+H-H2O]+ 672.36086 252.4
[M+HCOO]- 734.36180 236.8
[M+CH3COO]- 748.37745 293.4
[M+Na-2H]- 710.33827 296.4
[M]+ 689.36305 240.0
[M]- 689.36415 240.0
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.