CID 468804

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

Structural Information

Molecular Formula
C32H50N4O7
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)OC(C)(C)C
InChI
InChI=1S/C32H50N4O7/c1-11-18-36(29(39)24(19-23-16-14-13-15-17-23)33-31(41)43-32(7,8)9)22(6)27(37)35-26(21(5)12-2)28(38)34-25(20(3)4)30(40)42-10/h11,13-17,20-22,24-26H,1,12,18-19H2,2-10H3,(H,33,41)(H,34,38)(H,35,37)/t21-,22?,24-,25-,26-/m0/s1
InChIKey
GVPKHFAZIXLUBM-GZBLRZHSSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]propanoylamino]pentanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.3679 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.37518 231.0
[M+Na]+ 625.35712 249.8
[M-H]- 601.36062 248.6
[M+NH4]+ 620.40172 252.1
[M+K]+ 641.33106 246.3
[M+H-H2O]+ 585.36516 235.6
[M+HCOO]- 647.36610 219.0
[M+CH3COO]- 661.38175 276.7
[M+Na-2H]- 623.34257 226.9
[M]+ 602.36735 227.1
[M]- 602.36845 227.1
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.