CID 507495

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

Structural Information

Molecular Formula
C31H40N4O9S
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)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C31H40N4O9S/c1-18(2)14-23(31(41)35-24(16-45)29(39)32-13-12-19-4-7-21(42-3)8-5-19)34-30(40)22(9-11-27(36)37)33-28(38)20-6-10-25-26(15-20)44-17-43-25/h4-8,10,15,18,22-24,45H,9,11-14,16-17H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,37)/t22-,23-,24-/m0/s1
InChIKey
HRLUQYOBBFBQFQ-HJOGWXRNSA-N
Compound name
(4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.2516 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.25888 256.6
[M+Na]+ 667.24082 249.9
[M-H]- 643.24432 260.8
[M+NH4]+ 662.28542 253.9
[M+K]+ 683.21476 253.3
[M+H-H2O]+ 627.24886 247.5
[M+HCOO]- 689.24980 263.3
[M+CH3COO]- 703.26545 276.4
[M+Na-2H]- 665.22627 284.4
[M]+ 644.25105 262.5
[M]- 644.25215 262.5
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.