CID 46866109

Abs-201

Structural Information

Molecular Formula
C40H67N9O8
SMILES
C[C@@H](CCCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChI
InChI=1S/C40H67N9O8/c1-24(2)22-30(38(56)57)47-36(54)32(40(4,5)6)48-34(52)29(23-26-15-17-27(50)18-16-26)46-35(53)31-14-11-21-49(31)37(55)28(13-10-20-44-39(42)43)45-33(51)25(3)12-8-7-9-19-41/h15-18,24-25,28-32,50H,7-14,19-23,41H2,1-6H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,56,57)(H4,42,43,44)/t25-,28-,29-,30-,31-,32+/m0/s1
InChIKey
BLKOJISPADSFAG-JPDBKSEFSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-7-amino-2-methylheptanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

21
Patents

801.5112 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.51848 277.4
[M+Na]+ 824.50042 276.1
[M-H]- 800.50392 280.8
[M+NH4]+ 819.54502 279.8
[M+K]+ 840.47436 274.9
[M+H-H2O]+ 784.50846 254.5
[M+HCOO]- 846.50940 279.9
[M+CH3COO]- 860.52505 318.2
[M+Na-2H]- 822.48587 312.8
[M]+ 801.51065 315.1
[M]- 801.51175 315.1
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