CID 505370

Nh2-ala196-gly-glu-arg-ile-val-asp-ile-ile-ala206-conh2

Structural Information

Molecular Formula
C46H82N14O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)N
InChI
InChI=1S/C46H82N14O14/c1-11-22(6)34(43(72)53-26(10)37(48)66)60-45(74)36(24(8)13-3)59-41(70)29(19-32(64)65)56-42(71)33(21(4)5)57-44(73)35(23(7)12-2)58-40(69)27(15-14-18-51-46(49)50)55-39(68)28(16-17-31(62)63)54-30(61)20-52-38(67)25(9)47/h21-29,33-36H,11-20,47H2,1-10H3,(H2,48,66)(H,52,67)(H,53,72)(H,54,61)(H,55,68)(H,56,71)(H,57,73)(H,58,69)(H,59,70)(H,60,74)(H,62,63)(H,64,65)(H4,49,50,51)/t22-,23-,24-,25-,26-,27-,28-,29-,33-,34-,35-,36-/m0/s1
InChIKey
LBOUNWQQSAJUDN-BOQMMMTLSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1054.6135 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.6208 325.6
[M+Na]+ 1077.6027 311.5
[M-H]- 1053.6062 333.2
[M+NH4]+ 1072.6473 323.8
[M+K]+ 1093.5767 313.2
[M+H-H2O]+ 1037.6108 300.1
[M+HCOO]- 1099.6117 322.3
[M+CH3COO]- 1113.6274 323.0
[M+Na-2H]- 1075.5882 372.3
[M]+ 1054.6130 348.8
[M]- 1054.6140 348.8
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.