CID 155802047

Dtxsid601047312

Structural Information

Molecular Formula
C47H73N11O13
SMILES
CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)[C@@H](C)CC)C)CC(=O)C3=CC=CC=C3N)C(C)C)C
InChI
InChI=1S/C47H73N11O13/c1-8-10-11-18-34(60)52-31(22-36(62)63)41(65)56-38-26(6)71-46(70)37(24(3)4)55-42(66)32(23-33(59)27-15-12-13-16-28(27)48)57(7)45(69)39(25(5)9-2)58-35(61)20-19-30(44(58)68)54-40(64)29(53-43(38)67)17-14-21-51-47(49)50/h12-13,15-16,24-26,29-32,35,37-39,61H,8-11,14,17-23,48H2,1-7H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t25-,26-,29-,30-,31-,32-,35+,37-,38-,39-/m0/s1
InChIKey
FJCOMPPQROKFQZ-QZJRKFCKSA-N
Compound name
(3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

999.53894 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.5462 320.6
[M+Na]+ 1022.5282 317.1
[M-H]- 998.53166 313.4
[M+NH4]+ 1017.5728 317.1
[M+K]+ 1038.5021 301.9
[M+H-H2O]+ 982.53620 292.1
[M+HCOO]- 1044.5371 316.7
[M+CH3COO]- 1058.5528 318.5
[M+Na-2H]- 1020.5136 342.0
[M]+ 999.53839 335.1
[M]- 999.53949 335.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.