CID 5274953

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

Structural Information

Molecular Formula
C48H76N10O16
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@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C48H76N10O16/c1-12-24(8)38(46(71)53-31(19-34(49)62)42(67)52-32(20-35(63)64)43(68)54-33(48(73)74)17-21(2)3)57-44(69)37(23(6)7)56-47(72)39(26(10)59)58-45(70)36(22(4)5)55-40(65)25(9)50-41(66)30(51-27(11)60)18-28-13-15-29(61)16-14-28/h13-16,21-26,30-33,36-39,59,61H,12,17-20H2,1-11H3,(H2,49,62)(H,50,66)(H,51,60)(H,52,67)(H,53,71)(H,54,68)(H,55,65)(H,56,72)(H,57,69)(H,58,70)(H,63,64)(H,73,74)/t24-,25-,26+,30-,31-,32-,33-,36-,37-,38-,39-/m0/s1
InChIKey
MHTJOJPMLHRUGZ-BRAFGRJWSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]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

1048.5441 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5514 328.1
[M+Na]+ 1071.5333 316.7
[M-H]- 1047.5368 338.5
[M+NH4]+ 1066.5779 328.1
[M+K]+ 1087.5073 314.3
[M+H-H2O]+ 1031.5414 301.8
[M+HCOO]- 1093.5423 326.8
[M+CH3COO]- 1107.5580 327.7
[M+Na-2H]- 1069.5188 372.8
[M]+ 1048.5436 358.8
[M]- 1048.5446 358.8
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.