CID 5210750

Nsc651848

Structural Information

Molecular Formula
C51H64BrN7O16
SMILES
CC(C(=O)NC(CCC(=O)OC)C(=O)N)NC(=O)COC1C(C(OC(C1O)COC(=O)CCCCCCCCCCNC(=O)C2=C3C(=C(C=C2)[N+](=O)[O-])NC4=C(C3=O)C=CC(=C4)Br)OCC5=CC=CC=C5)NC(=O)C
InChI
InChI=1S/C51H64BrN7O16/c1-29(49(67)58-35(48(53)66)21-23-40(62)71-3)55-39(61)28-73-47-44(56-30(2)60)51(74-26-31-15-11-10-12-16-31)75-38(46(47)65)27-72-41(63)17-13-8-6-4-5-7-9-14-24-54-50(68)34-20-22-37(59(69)70)43-42(34)45(64)33-19-18-32(52)25-36(33)57-43/h10-12,15-16,18-20,22,25,29,35,38,44,46-47,51,65H,4-9,13-14,17,21,23-24,26-28H2,1-3H3,(H2,53,66)(H,54,68)(H,55,61)(H,56,60)(H,57,64)(H,58,67)
InChIKey
SVLIDTGRQCJMDJ-UHFFFAOYSA-N
Compound name
[5-acetamido-4-[2-[[1-[(1-amino-5-methoxy-1,5-dioxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-2-oxoethoxy]-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 11-[(6-bromo-4-nitro-9-oxo-10H-acridine-1-carbonyl)amino]undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1109.3593 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1110.3666 308.4
[M+Na]+ 1132.3485 308.4
[M-H]- 1108.3520 312.8
[M+NH4]+ 1127.3931 311.6
[M+K]+ 1148.3225 302.0
[M+H-H2O]+ 1092.3566 291.9
[M+HCOO]- 1154.3575 311.4
[M+CH3COO]- 1168.3732 313.2
[M+Na-2H]- 1130.3340 347.0
[M]+ 1109.3588 348.2
[M]- 1109.3598 348.2
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.