CID 135771878

(4s)-n-[(1r)-5-[hexadecanoyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxo-azepan-3-yl)amino]-3-oxo-propyl]carbamoyl]pentyl]-2-(2-hydroxyphenyl)-4,5-dihydrooxazole-4-carboxamide

Structural Information

Molecular Formula
C41H66N6O9
SMILES
CCCCCCCCCCCCCCCC(=O)N(CCCC[C@H](C(=O)NCCC(=O)NC1CCCCN(C1=O)O)NC(=O)[C@@H]2COC(=N2)C3=CC=CC=C3O)O
InChI
InChI=1S/C41H66N6O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-37(50)46(54)28-19-17-22-32(44-39(52)34-30-56-40(45-34)31-21-15-16-24-35(31)48)38(51)42-27-26-36(49)43-33-23-18-20-29-47(55)41(33)53/h15-16,21,24,32-34,48,54-55H,2-14,17-20,22-23,25-30H2,1H3,(H,42,51)(H,43,49)(H,44,52)/t32-,33?,34+/m1/s1
InChIKey
APBGCPYYSCOPFD-FVQYSQFWSA-N
Compound name
(4S)-N-[(2R)-6-[hexadecanoyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxoazepan-3-yl)amino]-3-oxopropyl]amino]-1-oxohexan-2-yl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.48914 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.49642 271.9
[M+Na]+ 809.47836 266.5
[M-H]- 785.48186 265.4
[M+NH4]+ 804.52296 268.8
[M+K]+ 825.45230 254.3
[M+H-H2O]+ 769.48640 248.3
[M+HCOO]- 831.48734 269.6
[M+CH3COO]- 845.50299 297.2
[M+Na-2H]- 807.46381 289.5
[M]+ 786.48859 287.7
[M]- 786.48969 287.7
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.