CID 5279098

D-[nh-tyr-tyr-gln-his-pro-leu-lys-gly-val-oh]

Structural Information

Molecular Formula
C53H77N13O13
SMILES
CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](C(C)C)C(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC2=CN=CN2)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H](CC4=CC=C(C=C4)O)N
InChI
InChI=1S/C53H77N13O13/c1-29(2)22-39(49(74)60-37(8-5-6-20-54)47(72)58-27-44(70)65-45(30(3)4)53(78)79)63-51(76)42-9-7-21-66(42)52(77)41(25-33-26-57-28-59-33)64-48(73)38(18-19-43(56)69)61-50(75)40(24-32-12-16-35(68)17-13-32)62-46(71)36(55)23-31-10-14-34(67)15-11-31/h10-17,26,28-30,36-42,45,67-68H,5-9,18-25,27,54-55H2,1-4H3,(H2,56,69)(H,57,59)(H,58,72)(H,60,74)(H,61,75)(H,62,71)(H,63,76)(H,64,73)(H,65,70)(H,78,79)/t36-,37-,38-,39-,40-,41-,42-,45-/m1/s1
InChIKey
BGSFPDXHHTYFQO-BYIQQTRUSA-N
Compound name
(2R)-2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1103.5764 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1104.5837 329.7
[M+Na]+ 1126.5656 323.2
[M-H]- 1102.5691 334.9
[M+NH4]+ 1121.6102 330.1
[M+K]+ 1142.5396 325.4
[M+H-H2O]+ 1086.5737 300.8
[M+HCOO]- 1148.5746 328.5
[M+CH3COO]- 1162.5903 329.3
[M+Na-2H]- 1124.5511 362.3
[M]+ 1103.5759 363.9
[M]- 1103.5769 363.9
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.