CID 6320487

Ac-tyr(oac)-ala-gly-phe-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C52H74N10O16
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(C=C2)OC(=O)C)NC(=O)C
InChI
InChI=1S/C52H74N10O16/c1-10-28(6)44(51(75)59-37(23-40(53)65)47(71)58-38(24-42(67)68)48(72)60-39(52(76)77)20-26(2)3)62-50(74)43(27(4)5)61-49(73)36(21-32-14-12-11-13-15-32)57-41(66)25-54-45(69)29(7)55-46(70)35(56-30(8)63)22-33-16-18-34(19-17-33)78-31(9)64/h11-19,26-29,35-39,43-44H,10,20-25H2,1-9H3,(H2,53,65)(H,54,69)(H,55,70)(H,56,63)(H,57,66)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,74)(H,67,68)(H,76,77)/t28-,29-,35-,36-,37-,38-,39-,43-,44-/m0/s1
InChIKey
FEPOXOSPSRSZDO-MUJBBBMZSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-acetyloxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1094.5284 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.5357 333.3
[M+Na]+ 1117.5176 323.8
[M-H]- 1093.5211 343.9
[M+NH4]+ 1112.5622 334.0
[M+K]+ 1133.4916 320.0
[M+H-H2O]+ 1077.5257 306.1
[M+HCOO]- 1139.5266 332.7
[M+CH3COO]- 1153.5423 333.5
[M+Na-2H]- 1115.5031 377.9
[M]+ 1094.5279 368.2
[M]- 1094.5289 368.2
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

No patent data available for this compound.