CID 171990300

Aeruginosin 636

Structural Information

Molecular Formula
C30H45ClN6O7
SMILES
CC(C)CC(C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NC(CCCN=C(N)N)C=O)O)NC(=O)[C@@H](CC3=CC(=C(C=C3)O)Cl)O
InChI
InChI=1S/C30H45ClN6O7/c1-16(2)10-22(36-28(43)26(41)12-17-5-8-25(40)21(31)11-17)29(44)37-23-14-20(39)7-6-18(23)13-24(37)27(42)35-19(15-38)4-3-9-34-30(32)33/h5,8,11,15-16,18-20,22-24,26,39-41H,3-4,6-7,9-10,12-14H2,1-2H3,(H,35,42)(H,36,43)(H4,32,33,34)/t18-,19?,20+,22?,23-,24-,26+/m0/s1
InChIKey
HDDOBFDOAXOKRE-IFBJHZCBSA-N
Compound name
(2S,3aS,6R,7aS)-1-[2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.30383 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.31111 230.5
[M+Na]+ 659.29305 232.2
[M-H]- 635.29655 230.0
[M+NH4]+ 654.33765 232.8
[M+K]+ 675.26699 231.3
[M+H-H2O]+ 619.30109 211.5
[M+HCOO]- 681.30203 234.3
[M+CH3COO]- 695.31768 278.9
[M+Na-2H]- 657.27850 259.3
[M]+ 636.30328 258.8
[M]- 636.30438 258.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.