CID 438923

Nsc684439

Structural Information

Molecular Formula
C56H72N8O12
SMILES
CC(C)(C)OC(=O)NC(CCCCNC(=O)OCC1=CC=CC=C1)C(=O)NCCNC2=C3C(=C(C=C2)NCCNC(=O)C(CCCCNC(=O)OCC4=CC=CC=C4)NC(=O)OC(C)(C)C)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C56H72N8O12/c1-55(2,3)75-53(71)63-43(25-15-17-29-61-51(69)73-35-37-19-9-7-10-20-37)49(67)59-33-31-57-41-27-28-42(46-45(41)47(65)39-23-13-14-24-40(39)48(46)66)58-32-34-60-50(68)44(64-54(72)76-56(4,5)6)26-16-18-30-62-52(70)74-36-38-21-11-8-12-22-38/h7-14,19-24,27-28,43-44,57-58H,15-18,25-26,29-36H2,1-6H3,(H,59,67)(H,60,68)(H,61,69)(H,62,70)(H,63,71)(H,64,72)
InChIKey
HZOIYWISQLHOBB-UHFFFAOYSA-N
Compound name
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethylamino]-6-oxohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.527 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5343 311.3
[M+Na]+ 1071.5162 313.8
[M-H]- 1047.5197 315.1
[M+NH4]+ 1066.5608 314.4
[M+K]+ 1087.4902 306.2
[M+H-H2O]+ 1031.5243 288.3
[M+HCOO]- 1093.5252 314.2
[M+CH3COO]- 1107.5409 316.0
[M+Na-2H]- 1069.5017 348.1
[M]+ 1048.5265 347.6
[M]- 1048.5275 347.6
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.