CID 507484

3-fluoro-4-[2-[[(2r)-2-[[(2s)-2-[[(2s)-5-hydroxy-2-(isobutoxycarbonylamino)-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C28H41FN4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)C(=O)O)F)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C28H41FN4O9S/c1-15(2)11-21(31-25(37)20(7-8-23(34)35)33-28(41)42-13-16(3)4)26(38)32-22(14-43)24(36)30-10-9-17-5-6-18(27(39)40)12-19(17)29/h5-6,12,15-16,20-22,43H,7-11,13-14H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,41)(H,34,35)(H,39,40)/t20-,21-,22-/m0/s1
InChIKey
OJXNCGPNGMCSGM-FKBYEOEOSA-N
Compound name
4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.2578 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.26508 241.0
[M+Na]+ 651.24702 253.2
[M-H]- 627.25052 252.4
[M+NH4]+ 646.29162 252.8
[M+K]+ 667.22096 249.0
[M+H-H2O]+ 611.25506 242.6
[M+HCOO]- 673.25600 224.9
[M+CH3COO]- 687.27165 273.0
[M+Na-2H]- 649.23247 231.4
[M]+ 628.25725 231.8
[M]- 628.25835 231.8
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.