CID 139589789

Dihydrospumigin m

Structural Information

Molecular Formula
C30H42N6O7
SMILES
C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)C(CCC3=CC=C(C=C3)O)O)C(=O)N[C@H](CCCN=C(N)N)CO
InChI
InChI=1S/C30H42N6O7/c31-30(32)33-15-1-3-21(18-37)34-27(41)25-4-2-16-36(25)29(43)24(17-20-7-12-23(39)13-8-20)35-28(42)26(40)14-9-19-5-10-22(38)11-6-19/h5-8,10-13,21,24-26,37-40H,1-4,9,14-18H2,(H,34,41)(H,35,42)(H4,31,32,33)/t21-,24-,25+,26?/m1/s1
InChIKey
WKADCTRDFMBYPU-LXRNPWNFSA-N
Compound name
(2S)-N-[(2R)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.3115 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.31878 235.9
[M+Na]+ 621.30072 242.7
[M-H]- 597.30422 237.8
[M+NH4]+ 616.34532 233.4
[M+K]+ 637.27466 229.0
[M+H-H2O]+ 581.30876 225.3
[M+HCOO]- 643.30970 243.6
[M+CH3COO]- 657.32535 268.3
[M+Na-2H]- 619.28617 265.8
[M]+ 598.31095 269.8
[M]- 598.31205 269.8
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.