CID 509258

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

Structural Information

Molecular Formula
C32H47N7O11
SMILES
COC(=O)CCCCCC(=O)N(CCC[C@@H](C(=O)NC[C@@H](C(=O)NC1CCCCN(C1=O)O)N)NC(=O)[C@@H]2COC(=N2)C3=CC=CC=C3O)O
InChI
InChI=1S/C32H47N7O11/c1-49-27(42)15-4-2-3-14-26(41)38(47)17-9-12-22(35-30(45)24-19-50-31(37-24)20-10-5-6-13-25(20)40)29(44)34-18-21(33)28(43)36-23-11-7-8-16-39(48)32(23)46/h5-6,10,13,21-24,40,47-48H,2-4,7-9,11-12,14-19,33H2,1H3,(H,34,44)(H,35,45)(H,36,43)/t21-,22-,23?,24-/m0/s1
InChIKey
ANTRXZWXKBWUDZ-CNFXVBRLSA-N
Compound name
methyl 7-[[(4S)-5-[[(2S)-2-amino-3-[(1-hydroxy-2-oxoazepan-3-yl)amino]-3-oxopropyl]amino]-4-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-5-oxopentyl]-hydroxyamino]-7-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.3334 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.34068 253.1
[M+Na]+ 728.32262 245.7
[M-H]- 704.32612 247.6
[M+NH4]+ 723.36722 250.0
[M+K]+ 744.29656 236.3
[M+H-H2O]+ 688.33066 229.4
[M+HCOO]- 750.33160 251.1
[M+CH3COO]- 764.34725 285.1
[M+Na-2H]- 726.30807 272.6
[M]+ 705.33285 271.2
[M]- 705.33395 271.2
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.