CID 5274949

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

Structural Information

Molecular Formula
C44H68N10O16
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)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C
InChI
InChI=1S/C44H68N10O16/c1-9-22(6)36(43(68)51-28(16-32(45)58)39(64)50-29(17-34(60)61)40(65)52-30(44(69)70)14-20(2)3)54-42(67)35(21(4)5)53-41(66)31(19-55)49-33(59)18-46-37(62)23(7)47-38(63)27(48-24(8)56)15-25-10-12-26(57)13-11-25/h10-13,20-23,27-31,35-36,55,57H,9,14-19H2,1-8H3,(H2,45,58)(H,46,62)(H,47,63)(H,48,56)(H,49,59)(H,50,64)(H,51,68)(H,52,65)(H,53,66)(H,54,67)(H,60,61)(H,69,70)/t22-,23-,27-,28-,29-,30-,31-,35-,36-/m0/s1
InChIKey
XMKNKIOBKWJSAZ-IMLAAXAYSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]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

992.4815 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.48878 311.6
[M+Na]+ 1015.4707 300.9
[M-H]- 991.47422 320.4
[M+NH4]+ 1010.5153 311.6
[M+K]+ 1031.4447 299.6
[M+H-H2O]+ 975.47876 286.2
[M+HCOO]- 1037.4797 310.8
[M+CH3COO]- 1051.4954 312.1
[M+Na-2H]- 1013.4562 355.8
[M]+ 992.48095 341.2
[M]- 992.48205 341.2
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.