CID 163203568

Dazdotuftide

Structural Information

Molecular Formula
C43H69N13O13P
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CC(=C(C=C2)O)N=NC3=CC=C(C=C3)OP(=O)(O)OCC[N+](C)(C)C)C(=O)O)N)O
InChI
InChI=1S/C43H68N13O13P/c1-26(57)37(45)40(62)52-31(9-5-6-18-44)41(63)55-20-8-11-34(55)39(61)51-30(10-7-19-48-43(46)47)38(60)49-25-36(59)50-33(42(64)65)24-27-12-17-35(58)32(23-27)54-53-28-13-15-29(16-14-28)69-70(66,67)68-22-21-56(2,3)4/h12-17,23,26,30-31,33-34,37,57H,5-11,18-22,24-25,44-45H2,1-4H3,(H10-,46,47,48,49,50,51,52,53,58,59,60,61,62,64,65,66,67)/p+1/t26-,30+,31+,33+,34+,37+/m1/s1
InChIKey
VXUMKMXYKWBBDK-JERYHNGXSA-O
Compound name
2-[[4-[[5-[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

1006.48755 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.4948 291.6
[M+Na]+ 1029.4768 289.9
[M-H]- 1005.4803 295.6
[M+NH4]+ 1024.5214 294.0
[M+K]+ 1045.4507 291.3
[M+H-H2O]+ 989.48481 268.8
[M+HCOO]- 1051.4858 293.6
[M+CH3COO]- 1065.5014 295.5
[M+Na-2H]- 1027.4622 334.3
[M]+ 1006.4870 328.9
[M]- 1006.4881 328.9
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.