CID 71463188

Aeruginosin ge810

Structural Information

Molecular Formula
C29H44Br2N6O9S
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)Br)O)Br)O
InChI
InChI=1S/C29H44Br2N6O9S/c1-3-15(2)24(36-27(41)23(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-21-14-18(46-47(43,44)45)7-6-17(21)13-22(37)26(40)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45)/t15-,17-,18+,21-,22-,23+,24+/m0/s1
InChIKey
CZGJMJRVWATCJK-GPSFYHMWSA-N
Compound name
[(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3S)-2-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

810.12573 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.13301 269.3
[M+Na]+ 833.11495 271.5
[M-H]- 809.11845 269.1
[M+NH4]+ 828.15955 271.1
[M+K]+ 849.08889 269.0
[M+H-H2O]+ 793.12299 255.2
[M+HCOO]- 855.12393 271.9
[M+CH3COO]- 869.13958 281.7
[M+Na-2H]- 831.10040 289.1
[M]+ 810.12518 289.6
[M]- 810.12628 289.6
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.