CID 6478657

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

Structural Information

Molecular Formula
C30H44N4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)/C=C/C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C30H44N4O9S/c1-18(2)15-23(32-28(40)22(10-12-26(37)38)34-30(42)43-16-19(3)4)29(41)33-24(17-44)27(39)31-14-13-21-7-5-20(6-8-21)9-11-25(35)36/h5-9,11,18-19,22-24,44H,10,12-17H2,1-4H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,36)(H,37,38)/b11-9+/t22-,23-,24-/m0/s1
InChIKey
BKKJIMBONKRDIM-GMDIADSUSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-[4-[(E)-2-carboxyethenyl]phenyl]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

636.2829 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.29018 243.4
[M+Na]+ 659.27212 256.2
[M-H]- 635.27562 254.5
[M+NH4]+ 654.31672 255.2
[M+K]+ 675.24606 251.4
[M+H-H2O]+ 619.28016 245.1
[M+HCOO]- 681.28110 227.4
[M+CH3COO]- 695.29675 273.3
[M+Na-2H]- 657.25757 233.7
[M]+ 636.28235 235.1
[M]- 636.28345 235.1
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.