CID 460314

Azt-ser-phe-leu-thr-oh

Structural Information

Molecular Formula
C34H45N9O13
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C34H45N9O13/c1-16(2)10-21(29(48)39-26(18(4)45)32(51)52)36-28(47)22(11-19-8-6-5-7-9-19)37-30(49)23(14-44)38-31(50)33(53)55-15-24-20(41-42-35)12-25(56-24)43-13-17(3)27(46)40-34(43)54/h5-9,13,16,18,20-26,44-45H,10-12,14-15H2,1-4H3,(H,36,47)(H,37,49)(H,38,50)(H,39,48)(H,51,52)(H,40,46,54)/t18-,20+,21+,22+,23+,24-,25-,26+/m1/s1
InChIKey
BKDJIFVGMUWHFC-BVNMSSPZSA-N
Compound name
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-oxoacetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.31366 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.32094 265.8
[M+Na]+ 810.30288 263.4
[M-H]- 786.30638 269.8
[M+NH4]+ 805.34748 268.7
[M+K]+ 826.27682 262.4
[M+H-H2O]+ 770.31092 247.0
[M+HCOO]- 832.31186 269.2
[M+CH3COO]- 846.32751 297.6
[M+Na-2H]- 808.28833 303.6
[M]+ 787.31311 309.8
[M]- 787.31421 309.8
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.