CID 16129804

Nsc672464

Structural Information

Molecular Formula
C80H89N11O15S2
SMILES
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCNC(=O)OCC2=CC=CC=C2)CC3=CN(C4=CC=CC=C43)C=O)CC5=CC=CC=C5)NC(=O)C(CC6=CC=CC=C6)NC(=O)OCC7=CC=CC=C7)C(=O)NC(C(C)OCC8=CC=CC=C8)C(=O)N)OCC9=CC=CC=C9
InChI
InChI=1S/C80H89N11O15S2/c1-52(103-45-56-29-13-5-14-30-56)69(71(81)93)89-77(99)67-50-108-107-49-66(86-74(96)64(42-55-27-11-4-12-28-55)88-80(102)106-48-59-35-19-8-20-36-59)76(98)84-63(41-54-25-9-3-10-26-54)73(95)85-65(43-60-44-91(51-92)68-39-22-21-37-61(60)68)75(97)83-62(38-23-24-40-82-79(101)105-47-58-33-17-7-18-34-58)72(94)90-70(78(100)87-67)53(2)104-46-57-31-15-6-16-32-57/h3-22,25-37,39,44,51-53,62-67,69-70H,23-24,38,40-43,45-50H2,1-2H3,(H2,81,93)(H,82,101)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,87,100)(H,88,102)(H,89,99)(H,90,94)
InChIKey
BLKXLTXEQJHNQN-UHFFFAOYSA-N
Compound name
benzyl N-[1-[[4-[(1-amino-1-oxo-3-phenylmethoxybutan-2-yl)carbamoyl]-16-benzyl-13-[(1-formylindol-3-yl)methyl]-6,9,12,15,18-pentaoxo-10-[4-(phenylmethoxycarbonylamino)butyl]-7-(1-phenylmethoxyethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1507.5981 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1508.6054 330.8
[M+Na]+ 1530.5873 340.8
[M-H]- 1506.5908 333.6
[M+NH4]+ 1525.6319 334.5
[M+K]+ 1546.5613 320.8
[M+H-H2O]+ 1490.5954 298.3
[M+HCOO]- 1552.5963 333.4
[M+CH3COO]- 1566.6120 334.2
[M+Na-2H]- 1528.5728 350.9
[M]+ 1507.5976 374.3
[M]- 1507.5986 374.3
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.