CID 11766628

Unii-wqr5vs4yip

Structural Information

Molecular Formula
C51H86N10O12S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C51H86N10O12S/c1-29(2)23-34(53)44(65)56-37(20-22-74-9)48(69)58-38(24-30(3)4)45(66)54-28-42(62)55-36(18-19-43(63)64)47(68)60-40(27-33-15-11-10-12-16-33)50(71)59-39(25-31(5)6)49(70)57-35(17-13-14-21-52)46(67)61-41(51(72)73)26-32(7)8/h10-12,15-16,29-32,34-41H,13-14,17-28,52-53H2,1-9H3,(H,54,66)(H,55,62)(H,56,65)(H,57,70)(H,58,69)(H,59,71)(H,60,68)(H,61,67)(H,63,64)(H,72,73)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKey
QQQHVQGUNWVPNE-PVEGFDORSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

1062.6147 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.6220 329.8
[M+Na]+ 1085.6039 323.8
[M-H]- 1061.6074 338.9
[M+NH4]+ 1080.6485 332.0
[M+K]+ 1101.5779 319.7
[M+H-H2O]+ 1045.6120 305.7
[M+HCOO]- 1107.6129 330.7
[M+CH3COO]- 1121.6286 331.6
[M+Na-2H]- 1083.5894 375.5
[M]+ 1062.6142 373.3
[M]- 1062.6152 373.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe