CID 25089442

57773-64-5

Structural Information

Molecular Formula
C62H82N16O12
SMILES
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CO)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)NC(=O)C7CCC(=O)N7
InChI
InChI=1S/C62H82N16O12/c1-4-66-60(89)51-17-11-25-78(51)61(90)44(16-10-24-67-62(63)64)71-54(83)45(26-35(2)3)72-55(84)46(27-36-12-6-5-7-13-36)73-56(85)47(28-37-18-20-40(80)21-19-37)74-59(88)50(33-79)77-57(86)48(29-38-31-68-42-15-9-8-14-41(38)42)75-58(87)49(30-39-32-65-34-69-39)76-53(82)43-22-23-52(81)70-43/h5-9,12-15,18-21,31-32,34-35,43-51,68,79-80H,4,10-11,16-17,22-30,33H2,1-3H3,(H,65,69)(H,66,89)(H,70,81)(H,71,83)(H,72,84)(H,73,85)(H,74,88)(H,75,87)(H,76,82)(H,77,86)(H4,63,64,67)
InChIKey
DCHIRKIHIUVOFN-UHFFFAOYSA-N
Compound name
N-[1-[[1-[[1-[[1-[[1-[[1-[[5-(diaminomethylideneamino)-1-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1242.6298 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1243.6371 331.1
[M+Na]+ 1265.6190 327.6
[M-H]- 1241.6225 335.2
[M+NH4]+ 1260.6636 332.2
[M+K]+ 1281.5930 333.9
[M+H-H2O]+ 1225.6271 301.6
[M+HCOO]- 1287.6280 330.2
[M+CH3COO]- 1301.6437 330.6
[M+Na-2H]- 1263.6045 356.3
[M]+ 1242.6293 368.0
[M]- 1242.6303 368.0
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.