CID 5481006

Boc-a-p-(n-propenyl)-a-i-v-ome

Structural Information

Molecular Formula
C35H55N5O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)C(C)N(CC=C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H55N5O8/c1-12-19-40(24(7)30(42)39-28(22(5)13-2)31(43)38-27(21(3)4)33(45)47-11)32(44)26(20-25-17-15-14-16-18-25)37-29(41)23(6)36-34(46)48-35(8,9)10/h12,14-18,21-24,26-28H,1,13,19-20H2,2-11H3,(H,36,46)(H,37,41)(H,38,43)(H,39,42)/t22-,23-,24?,26-,27-,28-/m0/s1
InChIKey
GHRNBCJPWOFNDJ-DYUCZOARSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]-prop-2-enylamino]propanoylamino]pentanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.4051 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.41238 237.9
[M+Na]+ 696.39432 257.9
[M-H]- 672.39782 259.9
[M+NH4]+ 691.43892 261.7
[M+K]+ 712.36826 255.5
[M+H-H2O]+ 656.40236 242.6
[M+HCOO]- 718.40330 219.1
[M+CH3COO]- 732.41895 291.9
[M+Na-2H]- 694.37977 234.4
[M]+ 673.40455 233.1
[M]- 673.40565 233.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.