CID 507432

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(3-hydroxyphenyl)ethylamino]-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)NCCC1=CC(=CC=C1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C27H42N4O8S/c1-16(2)12-21(29-25(36)20(8-9-23(33)34)31-27(38)39-14-17(3)4)26(37)30-22(15-40)24(35)28-11-10-18-6-5-7-19(32)13-18/h5-7,13,16-17,20-22,32,40H,8-12,14-15H2,1-4H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)(H,33,34)/t20-,21-,22-/m0/s1
InChIKey
BCWPXTSEVXNJPO-FKBYEOEOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(3-hydroxyphenyl)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

582.27234 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.27962 236.6
[M+Na]+ 605.26156 248.9
[M-H]- 581.26506 245.6
[M+NH4]+ 600.30616 245.7
[M+K]+ 621.23550 243.2
[M+H-H2O]+ 565.26960 237.8
[M+HCOO]- 627.27054 222.6
[M+CH3COO]- 641.28619 264.0
[M+Na-2H]- 603.24701 226.8
[M]+ 582.27179 227.8
[M]- 582.27289 227.8
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.