CID 476676

Pgnflqsr

Structural Information

Molecular Formula
C40H63N13O12
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H]2CCCN2
InChI
InChI=1S/C40H63N13O12/c1-21(2)16-26(35(60)49-24(12-13-30(41)55)34(59)53-29(20-54)38(63)50-25(39(64)65)11-7-15-46-40(43)44)51-36(61)27(17-22-8-4-3-5-9-22)52-37(62)28(18-31(42)56)48-32(57)19-47-33(58)23-10-6-14-45-23/h3-5,8-9,21,23-29,45,54H,6-7,10-20H2,1-2H3,(H2,41,55)(H2,42,56)(H,47,58)(H,48,57)(H,49,60)(H,50,63)(H,51,61)(H,52,62)(H,53,59)(H,64,65)(H4,43,44,46)/t23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
YETGGNVWUVYSEZ-BMGWUDNWSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-4-oxo-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

917.4719 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.47918 290.6
[M+Na]+ 940.46112 281.4
[M-H]- 916.46462 294.6
[M+NH4]+ 935.50572 290.4
[M+K]+ 956.43506 287.0
[M+H-H2O]+ 900.46916 265.0
[M+HCOO]- 962.47010 289.7
[M+CH3COO]- 976.48575 291.5
[M+Na-2H]- 938.44657 331.2
[M]+ 917.47135 321.0
[M]- 917.47245 321.0
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.