CID 155802128

Aeruginosin 98c

Structural Information

Molecular Formula
C29H45BrN6O9S
SMILES
CC[C@H](C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)[C@@H](CC3=CC(=C(C=C3)O)Br)O
InChI
InChI=1S/C29H45BrN6O9S/c1-3-16(2)25(35-27(40)24(38)13-17-6-9-23(37)20(30)12-17)28(41)36-21-15-19(45-46(42,43)44)8-7-18(21)14-22(36)26(39)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-38H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t16-,18-,19+,21-,22-,24+,25+/m0/s1
InChIKey
JDIQMZJCZUMKHX-VYYLBCPOSA-N
Compound name
[(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.2152 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.22248 253.2
[M+Na]+ 755.20442 255.7
[M-H]- 731.20792 252.8
[M+NH4]+ 750.24902 255.4
[M+K]+ 771.17836 253.3
[M+H-H2O]+ 715.21246 235.6
[M+HCOO]- 777.21340 256.5
[M+CH3COO]- 791.22905 282.5
[M+Na-2H]- 753.18987 277.3
[M]+ 732.21465 279.0
[M]- 732.21575 279.0
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.