CID 509256

Heptanoic acid, 7-[[(4s)-4-[[[(4s)-4,5-dihydro-2-(2-hydroxyphenyl)-4-oxazolyl]carbonyl]amino]-5-[[(1r)-3-[[(3s)-hexahydro-1-hydroxy-2-oxo-1h-azepin-3-yl]amino]-1-methyl-3-oxopropyl]oxy]-5-oxopentyl]hydroxyamino]-7-oxo-, methyl ester

Structural Information

Molecular Formula
C33H47N5O12
SMILES
C[C@H](CC(=O)NC1CCCCN(C1=O)O)OC(=O)[C@H](CCCN(C(=O)CCCCCC(=O)OC)O)NC(=O)[C@@H]2COC(=N2)C3=CC=CC=C3O
InChI
InChI=1S/C33H47N5O12/c1-21(19-27(40)34-23-12-8-9-17-38(47)32(23)44)50-33(45)24(13-10-18-37(46)28(41)15-4-3-5-16-29(42)48-2)35-30(43)25-20-49-31(36-25)22-11-6-7-14-26(22)39/h6-7,11,14,21,23-25,39,46-47H,3-5,8-10,12-13,15-20H2,1-2H3,(H,34,40)(H,35,43)/t21-,23?,24+,25+/m1/s1
InChIKey
GBIJTFIGIHEXIU-CTTGVYHASA-N
Compound name
methyl 7-[hydroxy-[(4S)-5-[(2R)-4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl]oxy-4-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-5-oxopentyl]amino]-7-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.32214 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.32942 249.9
[M+Na]+ 728.31136 243.3
[M-H]- 704.31486 245.0
[M+NH4]+ 723.35596 246.8
[M+K]+ 744.28530 230.6
[M+H-H2O]+ 688.31940 226.7
[M+HCOO]- 750.32034 248.2
[M+CH3COO]- 764.33599 279.1
[M+Na-2H]- 726.29681 266.0
[M]+ 705.32159 265.4
[M]- 705.32269 265.4
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.