CID 5274939

Ac-tyr-val-val-asn-asp-leu

Structural Information

Molecular Formula
C35H53N7O12
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C35H53N7O12/c1-16(2)12-25(35(53)54)40-31(49)24(15-27(46)47)38-30(48)23(14-26(36)45)39-33(51)28(17(3)4)42-34(52)29(18(5)6)41-32(50)22(37-19(7)43)13-20-8-10-21(44)11-9-20/h8-11,16-18,22-25,28-29,44H,12-15H2,1-7H3,(H2,36,45)(H,37,43)(H,38,48)(H,39,51)(H,40,49)(H,41,50)(H,42,52)(H,46,47)(H,53,54)/t22-,23-,24-,25-,28-,29-/m0/s1
InChIKey
AAJPOOVYAQLMIJ-LMXVXWCUSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]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

763.37524 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.38252 269.6
[M+Na]+ 786.36446 265.2
[M-H]- 762.36796 276.6
[M+NH4]+ 781.40906 271.9
[M+K]+ 802.33840 260.9
[M+H-H2O]+ 746.37250 247.5
[M+HCOO]- 808.37344 272.4
[M+CH3COO]- 822.38909 307.9
[M+Na-2H]- 784.34991 310.0
[M]+ 763.37469 309.1
[M]- 763.37579 309.1
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.