CID 476426

Vsrnypeaq

Structural Information

Molecular Formula
C45H70N14O16
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C45H70N14O16/c1-21(2)35(48)42(72)58-30(20-60)40(70)53-25(6-4-16-51-45(49)50)38(68)56-28(19-33(47)63)39(69)57-29(18-23-8-10-24(61)11-9-23)43(73)59-17-5-7-31(59)41(71)54-26(13-15-34(64)65)37(67)52-22(3)36(66)55-27(44(74)75)12-14-32(46)62/h8-11,21-22,25-31,35,60-61H,4-7,12-20,48H2,1-3H3,(H2,46,62)(H2,47,63)(H,52,67)(H,53,70)(H,54,71)(H,55,66)(H,56,68)(H,57,69)(H,58,72)(H,64,65)(H,74,75)(H4,49,50,51)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
InChIKey
OHJOWLLHQNQRRO-DSZYJQQASA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1062.5094 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5167 317.1
[M+Na]+ 1085.4986 304.0
[M-H]- 1061.5021 323.3
[M+NH4]+ 1080.5432 315.3
[M+K]+ 1101.4726 309.8
[M+H-H2O]+ 1045.5067 289.9
[M+HCOO]- 1107.5076 313.8
[M+CH3COO]- 1121.5233 314.8
[M+Na-2H]- 1083.4841 359.1
[M]+ 1062.5089 337.0
[M]- 1062.5099 337.0
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.