CID 3774228

Nsc642600

Structural Information

Molecular Formula
C53H69N7O15
SMILES
CC(C)C(C(=O)NC(CCC(=O)N)C(=O)OCC1=CC=CC=C1)NC(=O)C(C)OC2C(COC(C2O)COC(=O)CCCCCCCCCCNC(=O)C3=C4C(=C(C=C3)[N+](=O)[O-])C(=O)C5=CC=CC=C5N4)NC(=O)C
InChI
InChI=1S/C53H69N7O15/c1-31(2)45(52(68)58-38(24-26-42(54)62)53(69)74-28-34-18-12-11-13-19-34)59-50(66)32(3)75-49-39(56-33(4)61)29-72-41(48(49)65)30-73-43(63)22-14-9-7-5-6-8-10-17-27-55-51(67)36-23-25-40(60(70)71)44-46(36)57-37-21-16-15-20-35(37)47(44)64/h11-13,15-16,18-21,23,25,31-32,38-39,41,45,48-49,65H,5-10,14,17,22,24,26-30H2,1-4H3,(H2,54,62)(H,55,67)(H,56,61)(H,57,64)(H,58,68)(H,59,66)
InChIKey
BYEKHHDEJSWEMQ-UHFFFAOYSA-N
Compound name
[5-acetamido-4-[1-[[1-[(5-amino-1,5-dioxo-1-phenylmethoxypentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 11-[(1-nitro-9-oxo-10H-acridine-4-carbonyl)amino]undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1043.4851 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1044.4924 303.4
[M+Na]+ 1066.4743 303.1
[M-H]- 1042.4778 309.4
[M+NH4]+ 1061.5189 307.3
[M+K]+ 1082.4483 296.6
[M+H-H2O]+ 1026.4824 284.7
[M+HCOO]- 1088.4833 307.2
[M+CH3COO]- 1102.4990 309.2
[M+Na-2H]- 1064.4598 346.2
[M]+ 1043.4846 351.4
[M]- 1043.4856 351.4
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.