CID 146684444

Aeruginosin bh604

Structural Information

Molecular Formula
C30H48N6O7
SMILES
CC[C@H](C)[C@@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)CO)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)O
InChI
InChI=1S/C30H48N6O7/c1-3-17(2)26(35-28(42)25(40)13-18-6-9-21(38)10-7-18)29(43)36-23-15-22(39)11-8-19(23)14-24(36)27(41)34-20(16-37)5-4-12-33-30(31)32/h6-7,9-10,17,19-20,22-26,37-40H,3-5,8,11-16H2,1-2H3,(H,34,41)(H,35,42)(H4,31,32,33)/t17-,19-,20-,22+,23-,24-,25-,26-/m0/s1
InChIKey
OIHPUVZVWDKLOQ-NDZBDSPBSA-N
Compound name
(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2S,3S)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.35846 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.36574 240.5
[M+Na]+ 627.34768 241.5
[M-H]- 603.35118 239.2
[M+NH4]+ 622.39228 242.3
[M+K]+ 643.32162 241.7
[M+H-H2O]+ 587.35572 220.6
[M+HCOO]- 649.35666 243.6
[M+CH3COO]- 663.37231 273.4
[M+Na-2H]- 625.33313 267.6
[M]+ 604.35791 268.2
[M]- 604.35901 268.2
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

No patent data available for this compound.