CID 146683756

Pseudospumigin f

Structural Information

Molecular Formula
C30H42N6O6
SMILES
CC(C)[C@@H](C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)O)O
InChI
InChI=1S/C30H42N6O6/c1-19(2)26(29(42)34-22(18-37)9-6-16-33-30(31)32)36-27(40)24(15-12-20-7-4-3-5-8-20)35-28(41)25(39)17-21-10-13-23(38)14-11-21/h3-5,7-8,10-11,13-14,18-19,22,24-26,38-39H,6,9,12,15-17H2,1-2H3,(H,34,42)(H,35,41)(H,36,40)(H4,31,32,33)/t22?,24?,25?,26-/m0/s1
InChIKey
ZCYAPDWORPSULN-WSXXUSQGSA-N
Compound name
(2S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylbutanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.3166 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.32388 242.0
[M+Na]+ 605.30582 235.0
[M-H]- 581.30932 243.6
[M+NH4]+ 600.35042 240.6
[M+K]+ 621.27976 236.2
[M+H-H2O]+ 565.31386 230.6
[M+HCOO]- 627.31480 257.4
[M+CH3COO]- 641.33045 273.6
[M+Na-2H]- 603.29127 232.7
[M]+ 582.31605 238.0
[M]- 582.31715 238.0
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.