CID 507411

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

Structural Information

Molecular Formula
C27H42N4O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC(C1=CC=CC=C1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C27H42N4O8S/c1-16(2)12-20(29-25(36)19(10-11-23(33)34)31-27(38)39-14-17(3)4)26(37)30-21(15-40)24(35)28-13-22(32)18-8-6-5-7-9-18/h5-9,16-17,19-22,32,40H,10-15H2,1-4H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)(H,33,34)/t19-,20-,21-,22?/m0/s1
InChIKey
CCPOHZADFYVJNW-RQLHVLPXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[(2-hydroxy-2-phenylethyl)amino]-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

582.27234 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.27962 234.7
[M+Na]+ 605.26156 247.5
[M-H]- 581.26506 244.4
[M+NH4]+ 600.30616 245.0
[M+K]+ 621.23550 242.0
[M+H-H2O]+ 565.26960 236.6
[M+HCOO]- 627.27054 218.3
[M+CH3COO]- 641.28619 263.5
[M+Na-2H]- 603.24701 225.6
[M]+ 582.27179 226.1
[M]- 582.27289 226.1
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.