CID 507455

(4s)-5-[[(1s)-1-[[(1r)-2-[2-[4-(2-carboxyethyl)phenyl]ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(isobutoxycarbonylamino)-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)CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C30H46N4O9S/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/h5-8,18-19,22-24,44H,9-17H2,1-4H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,36)(H,37,38)/t22-,23-,24-/m0/s1
InChIKey
GFABQCQXCYPYFN-HJOGWXRNSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-[4-(2-carboxyethyl)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

638.2985 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.30578 245.3
[M+Na]+ 661.28772 257.5
[M-H]- 637.29122 255.6
[M+NH4]+ 656.33232 256.8
[M+K]+ 677.26166 253.2
[M+H-H2O]+ 621.29576 246.9
[M+HCOO]- 683.29670 228.5
[M+CH3COO]- 697.31235 274.4
[M+Na-2H]- 659.27317 235.1
[M]+ 638.29795 237.2
[M]- 638.29905 237.2
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.