CID 15171759

Arfalasin

Structural Information

Molecular Formula
C48H67N13O11
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCC(=O)N
InChI
InChI=1S/C48H67N13O11/c1-26(2)38(58-41(65)32(12-8-20-53-48(50)51)55-37(64)19-18-36(49)63)44(68)56-33(22-28-14-16-31(62)17-15-28)42(66)59-39(27(3)4)45(69)57-34(23-30-24-52-25-54-30)46(70)61-21-9-13-35(61)43(67)60-40(47(71)72)29-10-6-5-7-11-29/h5-7,10-11,14-17,24-27,32-35,38-40,62H,8-9,12-13,18-23H2,1-4H3,(H2,49,63)(H,52,54)(H,55,64)(H,56,68)(H,57,69)(H,58,65)(H,59,66)(H,60,67)(H,71,72)(H4,50,51,53)/t32-,33-,34-,35-,38-,39-,40-/m0/s1
InChIKey
IBGNPQRJAXAGJH-MBNHCIONSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-amino-4-oxobutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

60
Patents

1001.5083 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.515576 311.8
[M+Na]+ 1024.497518 306.9
[M-H]- 1000.501024 316.5
[M+NH4]+ 1019.542123 313.0
[M+K]+ 1040.471458 308.9
[M+H-H2O]+ 984.505560 283.8
[M+HCOO]- 1046.506501 311.8
[M+CH3COO]- 1060.522151 313.1
[M+Na-2H]- 1022.482966 343.9
[M]+ 1001.50775142 351.5
[M]- 1001.50884858 351.5
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

patents stripe