CID 361469

Nsc624497

Structural Information

Molecular Formula
C48H60N6O12
SMILES
CC(C)CC(C(=O)NCC1=CC(=CC(=C1)CNC(=O)C(CC(C)C)NC(=O)C2=C(C(=CC=C2)O)O)CNC(=O)C(CC(C)C)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O
InChI
InChI=1S/C48H60N6O12/c1-25(2)16-34(52-43(61)31-10-7-13-37(55)40(31)58)46(64)49-22-28-19-29(23-50-47(65)35(17-26(3)4)53-44(62)32-11-8-14-38(56)41(32)59)21-30(20-28)24-51-48(66)36(18-27(5)6)54-45(63)33-12-9-15-39(57)42(33)60/h7-15,19-21,25-27,34-36,55-60H,16-18,22-24H2,1-6H3,(H,49,64)(H,50,65)(H,51,66)(H,52,61)(H,53,62)(H,54,63)
InChIKey
WAGPHVJDKFPWTF-UHFFFAOYSA-N
Compound name
N-[1-[[3,5-bis[[[2-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoyl]amino]methyl]phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]-2,3-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

912.42694 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.43422 301.3
[M+Na]+ 935.41616 304.2
[M-H]- 911.41966 308.7
[M+NH4]+ 930.46076 305.7
[M+K]+ 951.39010 296.3
[M+H-H2O]+ 895.42420 278.3
[M+HCOO]- 957.42514 305.5
[M+CH3COO]- 971.44079 307.5
[M+Na-2H]- 933.40161 339.8
[M]+ 912.42639 343.6
[M]- 912.42749 343.6
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.