CID 155802309

Aeruginosin 101

Structural Information

Molecular Formula
C29H44Cl2N6O9S
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)Cl)O)Cl)O
InChI
InChI=1S/C29H44Cl2N6O9S/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
RLHOQMQWBDVOPM-GPSFYHMWSA-N
Compound name
[(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3S)-2-[[(2R)-3-(3,5-dichloro-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

0
References

0
Patents

722.22675 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.23403 222.4
[M+Na]+ 745.21597 226.3
[M-H]- 721.21947 222.8
[M+NH4]+ 740.26057 225.6
[M+K]+ 761.18991 223.4
[M+H-H2O]+ 705.22401 205.6
[M+HCOO]- 767.22495 227.3
[M+CH3COO]- 781.24060 286.5
[M+Na-2H]- 743.20142 251.6
[M]+ 722.22620 251.2
[M]- 722.22730 251.2
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.