CID 460312

Azt-coco-ser-phe-leu-thr-lys-gly-pro-ser-oh

Structural Information

Molecular Formula
C50H72N14O18
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)N[C@@H](CCCCN)C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C50H72N14O18/c1-25(2)17-31(43(72)59-39(27(4)67)46(75)54-29(13-8-9-15-51)41(70)53-20-37(68)63-16-10-14-35(63)45(74)58-34(23-66)48(77)78)55-42(71)32(18-28-11-6-5-7-12-28)56-44(73)33(22-65)57-47(76)49(79)81-24-36-30(61-62-52)19-38(82-36)64-21-26(3)40(69)60-50(64)80/h5-7,11-12,21,25,27,29-36,38-39,65-67H,8-10,13-20,22-24,51H2,1-4H3,(H,53,70)(H,54,75)(H,55,71)(H,56,73)(H,57,76)(H,58,74)(H,59,72)(H,77,78)(H,60,69,80)/t27-,29+,30+,31+,32+,33+,34+,35+,36-,38-,39+/m1/s1
InChIKey
FKLVNSJGCKRJRM-DVMLVHSVSA-N
Compound name
(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(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-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1156.5149 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1157.5222 323.7
[M+Na]+ 1179.5041 314.1
[M-H]- 1155.5076 329.8
[M+NH4]+ 1174.5487 323.8
[M+K]+ 1195.4781 319.1
[M+H-H2O]+ 1139.5122 299.7
[M+HCOO]- 1201.5131 322.4
[M+CH3COO]- 1215.5288 323.4
[M+Na-2H]- 1177.4896 365.3
[M]+ 1156.5144 356.4
[M]- 1156.5154 356.4
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.