CID 476679

Atimmqrg

Structural Information

Molecular Formula
C36H66N12O11S2
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N
InChI
InChI=1S/C36H66N12O11S2/c1-7-18(2)27(47-35(59)28(20(4)49)48-29(53)19(3)37)34(58)46-24(13-16-61-6)33(57)45-23(12-15-60-5)32(56)44-22(10-11-25(38)50)31(55)43-21(9-8-14-41-36(39)40)30(54)42-17-26(51)52/h18-24,27-28,49H,7-17,37H2,1-6H3,(H2,38,50)(H,42,54)(H,43,55)(H,44,56)(H,45,57)(H,46,58)(H,47,59)(H,48,53)(H,51,52)(H4,39,40,41)/t18-,19-,20+,21-,22-,23-,24-,27-,28-/m0/s1
InChIKey
UETKBCZZCULIIK-KWCUJFRQSA-N
Compound name
2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

906.4415 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.44878 297.0
[M+Na]+ 929.43072 291.6
[M-H]- 905.43422 303.1
[M+NH4]+ 924.47532 299.1
[M+K]+ 945.40466 291.7
[M+H-H2O]+ 889.43876 277.1
[M+HCOO]- 951.43970 298.4
[M+CH3COO]- 965.45535 300.0
[M+Na-2H]- 927.41617 342.1
[M]+ 906.44095 339.1
[M]- 906.44205 339.1
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.