CID 494810

Nsc633091

Structural Information

Molecular Formula
C43H51ClN6O13
SMILES
CC(C(=O)NC(CCC(=O)N)C(=O)OCC1=CC=CC=C1)NC(=O)C(C)OC(C(C=O)NC(=O)C)C(C(COC(=O)CCNC2=C3C=C(C=CC3=NC4=C2C=CC(=C4)Cl)OC)O)O
InChI
InChI=1S/C43H51ClN6O13/c1-23(41(57)50-32(14-15-36(45)54)43(59)62-21-26-8-6-5-7-9-26)47-42(58)24(2)63-40(34(20-51)48-25(3)52)39(56)35(53)22-61-37(55)16-17-46-38-29-12-10-27(44)18-33(29)49-31-13-11-28(60-4)19-30(31)38/h5-13,18-20,23-24,32,34-35,39-40,53,56H,14-17,21-22H2,1-4H3,(H2,45,54)(H,46,49)(H,47,58)(H,48,52)(H,50,57)
InChIKey
QSJYOXMWCXARLE-UHFFFAOYSA-N
Compound name
benzyl 2-[2-[2-[2-acetamido-6-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propanoyloxy]-4,5-dihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

894.32025 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.32753 269.5
[M+Na]+ 917.30947 270.6
[M-H]- 893.31297 274.4
[M+NH4]+ 912.35407 272.8
[M+K]+ 933.28341 261.5
[M+H-H2O]+ 877.31751 248.0
[M+HCOO]- 939.31845 273.5
[M+CH3COO]- 953.33410 276.3
[M+Na-2H]- 915.29492 302.6
[M]+ 894.31970 310.1
[M]- 894.32080 310.1
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.