CID 5274950

Ac-tyr-ala-gly-val-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C46H72N10O15
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](C(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C46H72N10O15/c1-11-24(8)38(45(69)52-30(18-33(47)59)41(65)51-31(19-35(61)62)42(66)53-32(46(70)71)16-21(2)3)56-44(68)37(23(6)7)55-43(67)36(22(4)5)54-34(60)20-48-39(63)25(9)49-40(64)29(50-26(10)57)17-27-12-14-28(58)15-13-27/h12-15,21-25,29-32,36-38,58H,11,16-20H2,1-10H3,(H2,47,59)(H,48,63)(H,49,64)(H,50,57)(H,51,65)(H,52,69)(H,53,66)(H,54,60)(H,55,67)(H,56,68)(H,61,62)(H,70,71)/t24-,25-,29-,30-,31-,32-,36-,37-,38-/m0/s1
InChIKey
XNKWVVKWYAKSKL-DTCNMLRGSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylbutanoyl]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

1004.5179 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.5252 318.3
[M+Na]+ 1027.5071 308.2
[M-H]- 1003.5106 327.9
[M+NH4]+ 1022.5517 318.8
[M+K]+ 1043.4811 305.7
[M+H-H2O]+ 987.51516 292.9
[M+HCOO]- 1049.5161 317.8
[M+CH3COO]- 1063.5318 319.0
[M+Na-2H]- 1025.4926 363.1
[M]+ 1004.5174 351.6
[M]- 1004.5184 351.6
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.