CID 507420

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2-bromophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C27H41BrN4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Br)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C27H41BrN4O7S/c1-16(2)13-21(30-25(36)20(9-10-23(33)34)32-27(38)39-14-17(3)4)26(37)31-22(15-40)24(35)29-12-11-18-7-5-6-8-19(18)28/h5-8,16-17,20-22,40H,9-15H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H,33,34)/t20-,21-,22-/m0/s1
InChIKey
PEZLBMXBVWHVFZ-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-bromophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.1879 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.19518 258.1
[M+Na]+ 667.17712 271.1
[M-H]- 643.18062 266.3
[M+NH4]+ 662.22172 268.5
[M+K]+ 683.15106 266.2
[M+H-H2O]+ 627.18516 229.3
[M+HCOO]- 689.18610 246.2
[M+CH3COO]- 703.20175 267.5
[M+Na-2H]- 665.16257 226.7
[M]+ 644.18735 249.3
[M]- 644.18845 249.3
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.