CID 3070994

Brn 6261314

Structural Information

Molecular Formula
C22H37Cl2N9O7
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C22H37Cl2N9O7/c1-14(2)17(18(25)34)28-19(35)16-7-5-11-31(16)20(36)15(27-22(38)33(30-40)13-9-24)6-3-4-10-26-21(37)32(29-39)12-8-23/h14-17H,3-13H2,1-2H3,(H2,25,34)(H,26,37)(H,27,38)(H,28,35)/t15-,16-,17-/m0/s1
InChIKey
WJWWXDBYHUBFLO-ULQDDVLXSA-N
Compound name
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2,6-bis[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

609.2193 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.22658 235.0
[M+Na]+ 632.20852 262.7
[M-H]- 608.21202 260.9
[M+NH4]+ 627.25312 255.4
[M+K]+ 648.18246 250.4
[M+H-H2O]+ 592.21656 241.2
[M+HCOO]- 654.21750 227.8
[M+CH3COO]- 668.23315 283.4
[M+Na-2H]- 630.19397 233.4
[M]+ 609.21875 227.8
[M]- 609.21985 227.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.