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
1
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]+ 1030.2948 322.5
[M+Na]+ 1052.2767 323.3
[M-H]- 1028.2802 326.2
[M+NH4]+ 1047.3213 325.3
[M+K]+ 1068.2507 327.7
[M+H-H2O]+ 1012.2848 300.8
[M+HCOO]- 1074.2857 323.8
[M+CH3COO]- 1088.3014 324.6
[M+Na-2H]- 1050.2622 342.7
[M]+ 1029.2870 360.6
[M]- 1029.2880 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.