CID 5274925

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

Structural Information

Molecular Formula
C45H70N10O16
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)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C45H70N10O16/c1-10-22(6)36(43(68)51-29(17-32(46)59)40(65)50-30(18-34(61)62)41(66)52-31(45(70)71)15-20(2)3)55-42(67)35(21(4)5)54-44(69)37(24(8)56)53-33(60)19-47-38(63)23(7)48-39(64)28(49-25(9)57)16-26-11-13-27(58)14-12-26/h11-14,20-24,28-31,35-37,56,58H,10,15-19H2,1-9H3,(H2,46,59)(H,47,63)(H,48,64)(H,49,57)(H,50,65)(H,51,68)(H,52,66)(H,53,60)(H,54,69)(H,55,67)(H,61,62)(H,70,71)/t22-,23-,24+,28-,29-,30-,31-,35-,36-,37-/m0/s1
InChIKey
KMXCIZAXKYOILP-ABLGQDKGSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]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

1006.49713 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.5044 316.3
[M+Na]+ 1029.4863 305.4
[M-H]- 1005.4899 325.7
[M+NH4]+ 1024.5310 316.3
[M+K]+ 1045.4603 303.7
[M+H-H2O]+ 989.49439 290.7
[M+HCOO]- 1051.4953 315.3
[M+CH3COO]- 1065.5110 316.6
[M+Na-2H]- 1027.4718 360.6
[M]+ 1006.4966 346.4
[M]- 1006.4977 346.4
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.