CID 5274930

Ac-tyr-ser-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C39H60N8O14
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](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C39H60N8O14/c1-8-20(6)32(38(59)43-25(15-29(40)51)34(55)42-26(16-30(52)53)35(56)44-27(39(60)61)13-18(2)3)47-37(58)31(19(4)5)46-36(57)28(17-48)45-33(54)24(41-21(7)49)14-22-9-11-23(50)12-10-22/h9-12,18-20,24-28,31-32,48,50H,8,13-17H2,1-7H3,(H2,40,51)(H,41,49)(H,42,55)(H,43,59)(H,44,56)(H,45,54)(H,46,57)(H,47,58)(H,52,53)(H,60,61)/t20-,24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKey
DAXRLAYMVXBPLP-VFTBAEBHSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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

864.4229 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.43018 287.3
[M+Na]+ 887.41212 280.2
[M-H]- 863.41562 295.0
[M+NH4]+ 882.45672 288.7
[M+K]+ 903.38606 277.2
[M+H-H2O]+ 847.42016 263.8
[M+HCOO]- 909.42110 288.6
[M+CH3COO]- 923.43675 290.7
[M+Na-2H]- 885.39757 329.3
[M]+ 864.42235 323.0
[M]- 864.42345 323.0
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.