CID 476428

Varnypeaq

Structural Information

Molecular Formula
C45H70N14O15
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](C)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C45H70N14O15/c1-21(2)35(48)42(71)53-23(4)36(65)54-26(7-5-17-51-45(49)50)39(68)57-29(20-33(47)62)40(69)58-30(19-24-9-11-25(60)12-10-24)43(72)59-18-6-8-31(59)41(70)55-27(14-16-34(63)64)38(67)52-22(3)37(66)56-28(44(73)74)13-15-32(46)61/h9-12,21-23,26-31,35,60H,5-8,13-20,48H2,1-4H3,(H2,46,61)(H2,47,62)(H,52,67)(H,53,71)(H,54,65)(H,55,70)(H,56,66)(H,57,68)(H,58,69)(H,63,64)(H,73,74)(H4,49,50,51)/t22-,23-,26-,27-,28-,29-,30-,31-,35-/m0/s1
InChIKey
ZIGGDVKXWZXQLN-PRTRIELHSA-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]propanoyl]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

1046.5145 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5218 317.7
[M+Na]+ 1069.5037 305.3
[M-H]- 1045.5072 324.1
[M+NH4]+ 1064.5483 316.3
[M+K]+ 1085.4777 310.4
[M+H-H2O]+ 1029.5118 290.7
[M+HCOO]- 1091.5127 314.9
[M+CH3COO]- 1105.5284 315.9
[M+Na-2H]- 1067.4892 360.0
[M]+ 1046.5140 341.2
[M]- 1046.5150 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

literature stripe

Patent stripe

No patent data available for this compound.