CID 6320480

Tyr-ala-gly-thr-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C43H68N10O15
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)N
InChI
InChI=1S/C43H68N10O15/c1-9-21(6)34(41(65)49-27(16-30(45)56)38(62)48-28(17-32(58)59)39(63)50-29(43(67)68)14-19(2)3)53-40(64)33(20(4)5)52-42(66)35(23(8)54)51-31(57)18-46-36(60)22(7)47-37(61)26(44)15-24-10-12-25(55)13-11-24/h10-13,19-23,26-29,33-35,54-55H,9,14-18,44H2,1-8H3,(H2,45,56)(H,46,60)(H,47,61)(H,48,62)(H,49,65)(H,50,63)(H,51,57)(H,52,66)(H,53,64)(H,58,59)(H,67,68)/t21-,22-,23+,26-,27-,28-,29-,33-,34-,35-/m0/s1
InChIKey
FTCVTRWEOQELKR-DOHDXRJSSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.4866 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.49388 309.3
[M+Na]+ 987.47582 299.2
[M-H]- 963.47932 318.0
[M+NH4]+ 982.52042 309.6
[M+K]+ 1003.4498 298.1
[M+H-H2O]+ 947.48386 284.1
[M+HCOO]- 1009.4848 308.8
[M+CH3COO]- 1023.5005 310.2
[M+Na-2H]- 985.46127 353.6
[M]+ 964.48605 341.0
[M]- 964.48715 341.0
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.