CID 16098914

Chembl273653

Structural Information

Molecular Formula
C29H43BrN10O5S
SMILES
C[C@H](C1=CC=C(C=C1)Br)NC(=O)N[C@@H](CCCNC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC=CS2
InChI
InChI=1S/C29H43BrN10O5S/c1-16(2)22(25(43)38-20(6-4-12-35-27(31)32)23(41)26-34-14-15-46-26)40-24(42)21(7-5-13-36-28(33)44)39-29(45)37-17(3)18-8-10-19(30)11-9-18/h8-11,14-17,20-22H,4-7,12-13H2,1-3H3,(H,38,43)(H,40,42)(H4,31,32,35)(H3,33,36,44)(H2,37,39,45)/t17-,20+,21+,22+/m1/s1
InChIKey
BGBJLVHKOHYLME-MNAPGUCWSA-N
Compound name
(2S)-2-[[(1R)-1-(4-bromophenyl)ethyl]carbamoylamino]-5-(carbamoylamino)-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

722.2322 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.23948 267.8
[M+Na]+ 745.22142 270.0
[M-H]- 721.22492 270.2
[M+NH4]+ 740.26602 271.5
[M+K]+ 761.19536 269.5
[M+H-H2O]+ 705.22946 248.6
[M+HCOO]- 767.23040 271.8
[M+CH3COO]- 781.24605 293.4
[M+Na-2H]- 743.20687 299.3
[M]+ 722.23165 311.2
[M]- 722.23275 311.2
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.