CID 154699928

Ns00117649

Structural Information

Molecular Formula
C40H52BrN15O11S
SMILES
CN1C=C(C=C1C(=O)NCCN=C(N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C(CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)Br
InChI
InChI=1S/C40H52BrN15O11S/c1-53-15-21(9-27(53)35(62)45-7-8-46-40(43)44)49-37(64)29-11-23(17-55(29)3)51-38(65)30-12-22(16-56(30)4)50-36(63)28-10-20(14-54(28)2)48-33(60)24(41)18-68-19-26(34(61)47-13-32(58)59)52-31(57)6-5-25(42)39(66)67/h9-12,14-17,24-26H,5-8,13,18-19,42H2,1-4H3,(H,45,62)(H,47,61)(H,48,60)(H,49,64)(H,50,63)(H,51,65)(H,52,57)(H,58,59)(H,66,67)(H4,43,44,46)/t24?,25-,26-/m0/s1
InChIKey
RMLABMNJFBPRJW-WIXBZOCESA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[2-bromo-3-[[5-[[5-[[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1029.2875 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.294776 322.5
[M+Na]+ 1052.276718 323.3
[M-H]- 1028.280224 326.2
[M+NH4]+ 1047.321323 325.3
[M+K]+ 1068.250658 327.7
[M+H-H2O]+ 1012.284760 300.8
[M+HCOO]- 1074.285701 323.8
[M+CH3COO]- 1088.301351 324.6
[M+Na-2H]- 1050.262166 342.7
[M]+ 1029.28695142 360.6
[M]- 1029.28804858 360.6
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.