CID 146684835

Spumigin 638

Structural Information

Molecular Formula
C32H42N6O8
SMILES
CC(=O)OC(CC1=CC=C(C=C1)O)C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C=O
InChI
InChI=1S/C32H42N6O8/c1-20(40)46-28(18-22-8-13-25(42)14-9-22)30(44)37-26(15-10-21-6-11-24(41)12-7-21)31(45)38-17-3-5-27(38)29(43)36-23(19-39)4-2-16-35-32(33)34/h6-9,11-14,19,23,26-28,41-42H,2-5,10,15-18H2,1H3,(H,36,43)(H,37,44)(H4,33,34,35)
InChIKey
QBBDUNLTVSKRAQ-UHFFFAOYSA-N
Compound name
[1-[[1-[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.3064 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.31368 247.4
[M+Na]+ 661.29562 249.8
[M-H]- 637.29912 248.2
[M+NH4]+ 656.34022 250.0
[M+K]+ 677.26956 246.9
[M+H-H2O]+ 621.30366 235.3
[M+HCOO]- 683.30460 251.2
[M+CH3COO]- 697.32025 278.5
[M+Na-2H]- 659.28107 273.6
[M]+ 638.30585 279.0
[M]- 638.30695 279.0
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.