CID 155802276

Pseudospumigin a

Structural Information

Molecular Formula
C31H44N6O7
SMILES
CC[C@H](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/C31H44N6O7/c1-3-19(2)27(30(44)35-22(18-38)5-4-16-34-31(32)33)37-28(42)25(15-10-20-6-11-23(39)12-7-20)36-29(43)26(41)17-21-8-13-24(40)14-9-21/h6-9,11-14,18-19,22,25-27,39-41H,3-5,10,15-17H2,1-2H3,(H,35,44)(H,36,43)(H,37,42)(H4,32,33,34)/t19-,22?,25+,26?,27-/m0/s1
InChIKey
QACTZPSCGSGUNG-GYWLOTNVSA-N
Compound name
(2S,3S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.32715 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.33443 245.7
[M+Na]+ 635.31637 248.0
[M-H]- 611.31987 247.4
[M+NH4]+ 630.36097 225.2
[M+K]+ 651.29031 243.7
[M+H-H2O]+ 595.32441 236.5
[M+HCOO]- 657.32535 250.1
[M+CH3COO]- 671.34100 278.3
[M+Na-2H]- 633.30182 280.2
[M]+ 612.32660 282.5
[M]- 612.32770 282.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.