CID 444346

Aeruginosin 98-b

Structural Information

Molecular Formula
C29H46N6O9S
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)O
InChI
InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19+,21-,22+,23+,24-,25-/m1/s1
InChIKey
WZVRXEOKWMIDDV-HTKJFTDNSA-N
Compound name
[(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]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

4
References

15
Patents

654.3047 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.31198 242.5
[M+Na]+ 677.29392 245.1
[M-H]- 653.29742 241.9
[M+NH4]+ 672.33852 244.9
[M+K]+ 693.26786 243.1
[M+H-H2O]+ 637.30196 223.6
[M+HCOO]- 699.30290 246.1
[M+CH3COO]- 713.31855 278.3
[M+Na-2H]- 675.27937 268.0
[M]+ 654.30415 271.1
[M]- 654.30525 271.1
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

patents stripe