CID 146683753

Pseudospumigin c

Structural Information

Molecular Formula
C30H42N6O7
SMILES
CC(C)[C@@H](C(=O)NC(CCCN=C(N)N)C=O)NC(=O)[C@@H](CCC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)O
InChI
InChI=1S/C30H42N6O7/c1-18(2)26(29(43)34-21(17-37)4-3-15-33-30(31)32)36-27(41)24(14-9-19-5-10-22(38)11-6-19)35-28(42)25(40)16-20-7-12-23(39)13-8-20/h5-8,10-13,17-18,21,24-26,38-40H,3-4,9,14-16H2,1-2H3,(H,34,43)(H,35,42)(H,36,41)(H4,31,32,33)/t21?,24-,25?,26+/m1/s1
InChIKey
ZSCHPQBYWNYITD-RWLGUYTISA-N
Compound name
(2S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.3115 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.31878 242.8
[M+Na]+ 621.30072 245.2
[M-H]- 597.30422 244.6
[M+NH4]+ 616.34532 222.2
[M+K]+ 637.27466 240.9
[M+H-H2O]+ 581.30876 232.8
[M+HCOO]- 643.30970 247.3
[M+CH3COO]- 657.32535 275.7
[M+Na-2H]- 619.28617 277.3
[M]+ 598.31095 279.7
[M]- 598.31205 279.7
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.