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

3
Patents

881.43555 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.44283 275.4
[M+Na]+ 904.42477 266.8
[M-H]- 880.42827 279.5
[M+NH4]+ 899.46937 275.2
[M+K]+ 920.39871 271.1
[M+H-H2O]+ 864.43281 252.6
[M+HCOO]- 926.43375 275.1
[M+CH3COO]- 940.44940 277.2
[M+Na-2H]- 902.41022 321.8
[M]+ 881.43500 300.1
[M]- 881.43610 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