CID 507571

4-(2-{(r)-2-[(s)-2-((s)-4-carboxy-2-isobutoxycarbonylamino-butanoylamino)-4,4,4-trifluoro-butanoylamino]-3-mercapto-propanoylamino}-ethyl)-benzoic acid

Structural Information

Molecular Formula
C26H35F3N4O9S
SMILES
CC(C)COC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(F)(F)F)C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C26H35F3N4O9S/c1-14(2)12-42-25(41)33-17(7-8-20(34)35)22(37)31-18(11-26(27,28)29)23(38)32-19(13-43)21(36)30-10-9-15-3-5-16(6-4-15)24(39)40/h3-6,14,17-19,43H,7-13H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,33,41)(H,34,35)(H,39,40)/t17-,18-,19-/m0/s1
InChIKey
KAVWVSKLIGFBJM-FHWLQOOXSA-N
Compound name
4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4,4,4-trifluorobutanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.2077 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.21498 230.2
[M+Na]+ 659.19692 242.2
[M-H]- 635.20042 243.0
[M+NH4]+ 654.24152 241.9
[M+K]+ 675.17086 238.2
[M+H-H2O]+ 619.20496 229.9
[M+HCOO]- 681.20590 217.7
[M+CH3COO]- 695.22155 269.6
[M+Na-2H]- 657.18237 221.4
[M]+ 636.20715 220.4
[M]- 636.20825 220.4
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.