CID 146683755

Pseudospumigin e

Structural Information

Molecular Formula
C31H44N6O6
SMILES
CC(C)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/C31H44N6O6/c1-20(2)17-26(29(42)35-23(19-38)9-6-16-34-31(32)33)37-28(41)25(15-12-21-7-4-3-5-8-21)36-30(43)27(40)18-22-10-13-24(39)14-11-22/h3-5,7-8,10-11,13-14,19-20,23,25-27,39-40H,6,9,12,15-18H2,1-2H3,(H,35,42)(H,36,43)(H,37,41)(H4,32,33,34)/t23?,25?,26-,27?/m0/s1
InChIKey
CFKHCDRISBRUFQ-COKUGGSTSA-N
Compound name
(2S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.3322 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.33948 246.0
[M+Na]+ 619.32142 238.5
[M-H]- 595.32492 247.3
[M+NH4]+ 614.36602 226.9
[M+K]+ 635.29536 239.6
[M+H-H2O]+ 579.32946 234.4
[M+HCOO]- 641.33040 261.0
[M+CH3COO]- 655.34605 276.3
[M+Na-2H]- 617.30687 236.2
[M]+ 596.33165 242.3
[M]- 596.33275 242.3
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.