CID 507458

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

Structural Information

Molecular Formula
C27H43N5O9S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C27H43N5O9S2/c1-16(2)13-21(30-25(36)20(9-10-23(33)34)32-27(38)41-14-17(3)4)26(37)31-22(15-42)24(35)29-12-11-18-5-7-19(8-6-18)43(28,39)40/h5-8,16-17,20-22,42H,9-15H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H,33,34)(H2,28,39,40)/t20-,21-,22-/m0/s1
InChIKey
YDQQNRRSRWVSGN-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.25024 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.25752 231.3
[M+Na]+ 668.23946 243.1
[M-H]- 644.24296 242.5
[M+NH4]+ 663.28406 242.1
[M+K]+ 684.21340 238.5
[M+H-H2O]+ 628.24750 230.6
[M+HCOO]- 690.24844 217.7
[M+CH3COO]- 704.26409 274.8
[M+Na-2H]- 666.22491 222.5
[M]+ 645.24969 224.0
[M]- 645.25079 224.0
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.