CID 3064931

Brn 6256149

Structural Information

Molecular Formula
C20H34ClN7O6
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C20H34ClN7O6/c1-13(2)16(17(22)30)25-18(31)15-7-5-10-27(15)19(32)14(6-3-4-9-23-12-29)24-20(33)28(26-34)11-8-21/h12-16H,3-11H2,1-2H3,(H2,22,30)(H,23,29)(H,24,33)(H,25,31)/t14-,15-,16-/m0/s1
InChIKey
ILDQFGBFCPVRIF-JYJNAYRXSA-N
Compound name
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-6-formamidohexanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

503.22592 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.23320 219.0
[M+Na]+ 526.21514 215.9
[M-H]- 502.21864 222.0
[M+NH4]+ 521.25974 237.6
[M+K]+ 542.18908 217.6
[M+H-H2O]+ 486.22318 210.0
[M+HCOO]- 548.22412 220.7
[M+CH3COO]- 562.23977 259.5
[M+Na-2H]- 524.20059 211.7
[M]+ 503.22537 221.1
[M]- 503.22647 221.1
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.