CID 507536

5-[[(1s)-4-hydroxy-1-[[(1s)-1-[[(1r)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-4,4-dimethyl-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C30H46N4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)CCC(=O)O
InChI
InChI=1S/C30H46N4O9S/c1-18(2)16-22(28(41)33-23(17-44)26(39)31-15-13-19-6-8-20(43-5)9-7-19)32-27(40)21(10-11-24(35)36)34-29(42)30(3,4)14-12-25(37)38/h6-9,18,21-23,44H,10-17H2,1-5H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,36)(H,37,38)/t21-,22-,23-/m0/s1
InChIKey
XWIUJGJWBZZEHF-VABKMULXSA-N
Compound name
5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.2985 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.30578 236.9
[M+Na]+ 661.28772 248.4
[M-H]- 637.29122 248.3
[M+NH4]+ 656.33232 248.4
[M+K]+ 677.26166 245.0
[M+H-H2O]+ 621.29576 236.4
[M+HCOO]- 683.29670 223.2
[M+CH3COO]- 697.31235 274.5
[M+Na-2H]- 659.27317 227.1
[M]+ 638.29795 230.6
[M]- 638.29905 230.6
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.