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

literature stripe

Patent stripe

patents stripe