CID 3052793

Pheganomycin dr

Structural Information

Molecular Formula
C36H59N13O13
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C1=CC(=C(C(=C1)O)CO)O)N=C(N)N
InChI
InChI=1S/C36H59N13O13/c1-36(2,3)27(49-30(58)20(13-24(38)53)47-31(59)26(48-35(41)42)16-11-22(51)17(15-50)23(52)12-16)32(60)44-18(7-4-5-9-37)28(56)46-21(14-25(54)55)29(57)45-19(33(61)62)8-6-10-43-34(39)40/h11-12,18-21,26-27,50-52H,4-10,13-15,37H2,1-3H3,(H2,38,53)(H,44,60)(H,45,57)(H,46,56)(H,47,59)(H,49,58)(H,54,55)(H,61,62)(H4,39,40,43)(H4,41,42,48)/t18-,19-,20-,21-,26-,27+/m0/s1
InChIKey
VHDCHQAJYCLACL-CXKYVJKLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(diaminomethylideneamino)-2-[3,5-dihydroxy-4-(hydroxymethyl)phenyl]acetyl]amino]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

881.43555 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.442826 275.4
[M+Na]+ 904.424768 266.8
[M-H]- 880.428274 279.5
[M+NH4]+ 899.469373 275.2
[M+K]+ 920.398708 271.1
[M+H-H2O]+ 864.432810 252.6
[M+HCOO]- 926.433751 275.1
[M+CH3COO]- 940.449401 277.2
[M+Na-2H]- 902.410216 321.8
[M]+ 881.43500142 300.1
[M]- 881.43609858 300.1
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

patents stripe