CID 5274951

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

Structural Information

Molecular Formula
C44H68N10O15S
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](CS)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C44H68N10O15S/c1-9-22(6)36(43(67)51-28(16-32(45)57)39(63)50-29(17-34(59)60)40(64)52-30(44(68)69)14-20(2)3)54-42(66)35(21(4)5)53-41(65)31(19-70)49-33(58)18-46-37(61)23(7)47-38(62)27(48-24(8)55)15-25-10-12-26(56)13-11-25/h10-13,20-23,27-31,35-36,56,70H,9,14-19H2,1-8H3,(H2,45,57)(H,46,61)(H,47,62)(H,48,55)(H,49,58)(H,50,63)(H,51,67)(H,52,64)(H,53,65)(H,54,66)(H,59,60)(H,68,69)/t22-,23-,27-,28-,29-,30-,31-,35-,36-/m0/s1
InChIKey
WGOWJPLYJPUNGZ-IMLAAXAYSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]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

1008.4586 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.4659 316.9
[M+Na]+ 1031.4478 308.8
[M-H]- 1007.4513 326.5
[M+NH4]+ 1026.4924 318.3
[M+K]+ 1047.4218 305.8
[M+H-H2O]+ 991.45586 292.8
[M+HCOO]- 1053.4568 317.3
[M+CH3COO]- 1067.4725 318.5
[M+Na-2H]- 1029.4333 361.7
[M]+ 1008.4581 354.9
[M]- 1008.4591 354.9
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.