CID 3052085

68426-99-3

Structural Information

Molecular Formula
C38H58Cl2N8O8
SMILES
C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)NC(=O)CNC3=CC=C(C=C3)N(CCCl)CCCl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H58Cl2N8O8/c1-24(2)21-28(44-34(52)30-10-8-18-48(30)36(54)25(3)43-37(55)56-38(4,5)6)33(51)42-23-32(50)47-17-7-9-29(47)35(53)45-31(49)22-41-26-11-13-27(14-12-26)46(19-15-39)20-16-40/h11-14,24-25,28-30,41H,7-10,15-23H2,1-6H3,(H,42,51)(H,43,55)(H,44,52)(H,45,49,53)/t25-,28+,29+,30+/m1/s1
InChIKey
IAANBNBIHDFTCO-NYMHPOLGSA-N
Compound name
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-1-[[2-[(2S)-2-[[2-[4-[bis(2-chloroethyl)amino]anilino]acetyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.3755 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.38278 246.2
[M+Na]+ 847.36472 247.8
[M-H]- 823.36822 249.0
[M+NH4]+ 842.40932 249.0
[M+K]+ 863.33866 245.1
[M+H-H2O]+ 807.37276 224.9
[M+HCOO]- 869.37370 250.0
[M+CH3COO]- 883.38935 309.4
[M+Na-2H]- 845.35017 273.8
[M]+ 824.37495 278.8
[M]- 824.37605 278.8
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.