CID 156963341

Devd-amc

Structural Information

Molecular Formula
C28H35N5O12
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N
InChI
InChI=1S/C28H35N5O12/c1-12(2)24(33-26(42)17(6-7-20(34)35)31-25(41)16(29)10-21(36)37)28(44)32-18(11-22(38)39)27(43)30-14-4-5-15-13(3)8-23(40)45-19(15)9-14/h4-5,8-9,12,16-18,24H,6-7,10-11,29H2,1-3H3,(H,30,43)(H,31,41)(H,32,44)(H,33,42)(H,34,35)(H,36,37)(H,38,39)
InChIKey
QBRZOFRRJLWXGM-UHFFFAOYSA-N
Compound name
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

0
Patents

633.2282 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.23548 244.0
[M+Na]+ 656.21742 242.2
[M-H]- 632.22092 247.4
[M+NH4]+ 651.26202 246.4
[M+K]+ 672.19136 238.8
[M+H-H2O]+ 616.22546 226.5
[M+HCOO]- 678.22640 247.7
[M+CH3COO]- 692.24205 280.5
[M+Na-2H]- 654.20287 278.0
[M]+ 633.22765 277.8
[M]- 633.22875 277.8
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.