CID 476670

Aqtfyvnl

Structural Information

Molecular Formula
C45H66N10O13
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C45H66N10O13/c1-22(2)18-33(45(67)68)53-41(63)32(21-35(48)59)52-43(65)36(23(3)4)54-42(64)31(20-27-12-14-28(57)15-13-27)50-40(62)30(19-26-10-8-7-9-11-26)51-44(66)37(25(6)56)55-39(61)29(16-17-34(47)58)49-38(60)24(5)46/h7-15,22-25,29-33,36-37,56-57H,16-21,46H2,1-6H3,(H2,47,58)(H2,48,59)(H,49,60)(H,50,62)(H,51,66)(H,52,65)(H,53,63)(H,54,64)(H,55,61)(H,67,68)/t24-,25+,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKey
MUNJFNXQFRLUJR-FMRZTFAFSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.4811 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.48838 309.4
[M+Na]+ 977.47032 302.3
[M-H]- 953.47382 318.1
[M+NH4]+ 972.51492 311.0
[M+K]+ 993.44426 300.7
[M+H-H2O]+ 937.47836 283.5
[M+HCOO]- 999.47930 310.2
[M+CH3COO]- 1013.4950 311.6
[M+Na-2H]- 975.45577 354.0
[M]+ 954.48055 348.3
[M]- 954.48165 348.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.