CID 146684841

Spumigin m

Structural Information

Molecular Formula
C30H40N6O7
SMILES
C1C[C@H](C(N(C1)C(=N)N)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3=CC=C(C=C3)O)NC(=O)C(CCC4=CC=C(C=C4)O)O
InChI
InChI=1S/C30H40N6O7/c31-30(32)36-16-1-3-22(28(36)42)33-26(40)24-4-2-15-35(24)29(43)23(17-19-7-12-21(38)13-8-19)34-27(41)25(39)14-9-18-5-10-20(37)11-6-18/h5-8,10-13,22-25,28,37-39,42H,1-4,9,14-17H2,(H3,31,32)(H,33,40)(H,34,41)/t22-,23-,24+,25?,28?/m1/s1
InChIKey
QXBUDVOMMRXMPC-NESQBPDXSA-N
Compound name
(2S)-N-[(3R)-1-carbamimidoyl-2-hydroxypiperidin-3-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

0
References

0
Patents

596.29584 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.30312 231.1
[M+Na]+ 619.28506 237.8
[M-H]- 595.28856 232.1
[M+NH4]+ 614.32966 236.5
[M+K]+ 635.25900 223.6
[M+H-H2O]+ 579.29310 220.9
[M+HCOO]- 641.29404 238.0
[M+CH3COO]- 655.30969 264.2
[M+Na-2H]- 617.27051 256.8
[M]+ 596.29529 260.3
[M]- 596.29639 260.3
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.