CID 502298

(2r,3r,4s)-3-acetamido-2-[(1r,2r)-1-[2-[[(4s)-4-amino-5-[[(1s)-4-amino-1-[[(1s)-4-amino-1-[[(1s)-4-amino-1-carbamoyl-4-oxo-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]amino]-5-oxo-pentanoyl]amino]ethoxy]-2,3-dihydroxy-propyl]-4-guanidino-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C34H57N13O15
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)N)C(=O)O)N=C(N)N
InChI
InChI=1S/C34H57N13O15/c1-14(49)43-26-19(47-34(40)41)12-21(33(59)60)62-28(26)27(20(50)13-48)61-11-10-42-25(54)9-2-15(35)30(56)45-17(4-7-23(37)52)32(58)46-18(5-8-24(38)53)31(57)44-16(29(39)55)3-6-22(36)51/h12,15-20,26-28,48,50H,2-11,13,35H2,1H3,(H2,36,51)(H2,37,52)(H2,38,53)(H2,39,55)(H,42,54)(H,43,49)(H,44,57)(H,45,56)(H,46,58)(H,59,60)(H4,40,41,47)/t15-,16-,17-,18-,19-,20+,26+,27+,28+/m0/s1
InChIKey
PIEUJAPOTSYKQJ-FVYDYUHQSA-N
Compound name
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[2-[[(4S)-4-amino-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]ethoxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

887.4097 Da
Monoisotopic Mass

-12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.41698 286.0
[M+Na]+ 910.39892 274.0
[M-H]- 886.40242 289.5
[M+NH4]+ 905.44352 284.6
[M+K]+ 926.37286 281.3
[M+H-H2O]+ 870.40696 264.8
[M+HCOO]- 932.40790 284.2
[M+CH3COO]- 946.42355 286.1
[M+Na-2H]- 908.38437 332.0
[M]+ 887.40915 306.1
[M]- 887.41025 306.1
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.