CID 468809

Chembl1790662

Structural Information

Molecular Formula
C31H48Br2N4O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)CN(CC(CBr)Br)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H48Br2N4O7/c1-9-20(4)26(27(39)36-25(19(2)3)29(41)43-8)35-24(38)18-37(17-22(33)16-32)28(40)23(15-21-13-11-10-12-14-21)34-30(42)44-31(5,6)7/h10-14,19-20,22-23,25-26H,9,15-18H2,1-8H3,(H,34,42)(H,35,38)(H,36,39)/t20-,22?,23-,25-,26-/m0/s1
InChIKey
KZRDMWPSLWZIJH-AOCGXCKTSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[2-[2,3-dibromopropyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.18896 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.19624 283.5
[M+Na]+ 769.17818 297.6
[M-H]- 745.18168 296.1
[M+NH4]+ 764.22278 299.7
[M+K]+ 785.15212 295.6
[M+H-H2O]+ 729.18622 286.7
[M+HCOO]- 791.18716 273.5
[M+CH3COO]- 805.20281 276.6
[M+Na-2H]- 767.16363 278.3
[M]+ 746.18841 278.2
[M]- 746.18951 278.2
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.