CID 16129801

Nsc672459

Structural Information

Molecular Formula
C80H85N11O15S2
SMILES
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)CC5=CN(C6=CC=CC=C65)C=O)CC7=CC=CC=C7)NC(=O)C(CC8=CC=CC=C8)NC(=O)OCC9C1=CC=CC=C1C1=CC=CC=C91)C(=O)NC(C(C)O)C(=O)N)O
InChI
InChI=1S/C80H85N11O15S2/c1-46(93)69(71(81)95)89-77(101)67-44-108-107-43-66(86-74(98)64(38-49-23-7-4-8-24-49)88-80(104)106-42-61-58-32-15-11-28-54(58)55-29-12-16-33-59(55)61)76(100)84-63(37-48-21-5-3-6-22-48)73(97)85-65(39-50-40-91(45-92)68-35-18-17-25-51(50)68)75(99)83-62(72(96)90-70(47(2)94)78(102)87-67)34-19-20-36-82-79(103)105-41-60-56-30-13-9-26-52(56)53-27-10-14-31-57(53)60/h3-18,21-33,35,40,45-47,60-67,69-70,93-94H,19-20,34,36-39,41-44H2,1-2H3,(H2,81,95)(H,82,103)(H,83,99)(H,84,100)(H,85,97)(H,86,98)(H,87,102)(H,88,104)(H,89,101)(H,90,96)
InChIKey
OXTWSTJFELRLQF-UHFFFAOYSA-N
Compound name
9H-fluoren-9-ylmethyl N-[1-[[4-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-16-benzyl-10-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]-13-[(1-formylindol-3-yl)methyl]-7-(1-hydroxyethyl)-6,9,12,15,18-pentaoxo-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

1503.5668 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1504.5741 324.8
[M+Na]+ 1526.5560 336.0
[M-H]- 1502.5595 328.4
[M+NH4]+ 1521.6006 329.7
[M+K]+ 1542.5300 323.8
[M+H-H2O]+ 1486.5641 296.6
[M+HCOO]- 1548.5650 328.5
[M+CH3COO]- 1562.5807 329.3
[M+Na-2H]- 1524.5415 340.3
[M]+ 1503.5663 368.8
[M]- 1503.5673 368.8
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.