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 240.5
[M+Na]+ 847.36472 246.9
[M+NH4]+ 842.40932 246.1
[M+K]+ 863.33866 240.8
[M-H]- 823.36822 240.1
[M+Na-2H]- 845.35017 256.8
[M]+ 824.37495 244.4
[M]- 824.37605 244.4
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.