CID 145721243

Mabuniamide

Structural Information

Molecular Formula
C58H87N9O11
SMILES
CCCC(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N(C)[C@H](CC3=CC=CC=C3)C(=O)N4CCC[C@H]4C(=O)OC
InChI
InChI=1S/C58H87N9O11/c1-14-23-47(68)62(9)39(8)54(73)66-30-21-28-43(66)56(75)64(11)45(33-40-24-17-15-18-25-40)51(70)60-42(32-36(2)3)55(74)65(12)50(38(6)7)53(72)61-49(37(4)5)52(71)59-35-48(69)63(10)46(34-41-26-19-16-20-27-41)57(76)67-31-22-29-44(67)58(77)78-13/h15-20,24-27,36-39,42-46,49-50H,14,21-23,28-35H2,1-13H3,(H,59,71)(H,60,70)(H,61,72)/t39-,42-,43-,44-,45-,46+,49-,50+/m0/s1
InChIKey
BUBPCYJNLILLLQ-KZHFVTEZSA-N
Compound name
methyl (2S)-1-[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[butanoyl(methyl)amino]propanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1085.6525 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1086.6598 329.6
[M+Na]+ 1108.6417 327.3
[M-H]- 1084.6452 341.1
[M+NH4]+ 1103.6863 333.5
[M+K]+ 1124.6157 320.4
[M+H-H2O]+ 1068.6498 303.1
[M+HCOO]- 1130.6507 332.3
[M+CH3COO]- 1144.6664 333.3
[M+Na-2H]- 1106.6272 364.2
[M]+ 1085.6520 382.0
[M]- 1085.6530 382.0
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.