CID 11238809

Aeruginosin 298a

Structural Information

Molecular Formula
C30H48N6O7
SMILES
CC(C)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/c1-17(2)12-23(35-28(42)26(40)13-18-5-8-21(38)9-6-18)29(43)36-24-15-22(39)10-7-19(24)14-25(36)27(41)34-20(16-37)4-3-11-33-30(31)32/h5-6,8-9,17,19-20,22-26,37-40H,3-4,7,10-16H2,1-2H3,(H,34,41)(H,35,42)(H4,31,32,33)/t19-,20-,22+,23+,24-,25-,26+/m0/s1
InChIKey
ZRJNSRDWYFDFAT-HASRRMFUSA-N
Compound name
(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

19
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

patents stripe