CID 3064930

Brn 4635031

Structural Information

Molecular Formula
C29H49ClN8O8
SMILES
CC(C)[C@@H](C(=O)NC(=O)[C@@H]1CCCN1C(=O)N(CCCl)N=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N
InChI
InChI=1S/C29H49ClN8O8/c1-18(2)22(25(41)34-24(40)21-12-9-16-37(21)28(44)38(35-45)17-13-30)33-23(39)20-11-8-15-36(20)26(42)19(31)10-6-7-14-32-27(43)46-29(3,4)5/h18-22H,6-17,31H2,1-5H3,(H,32,43)(H,33,39)(H,34,40,41)/t19-,20-,21-,22-/m0/s1
InChIKey
KULPJKNPDMNDFP-CMOCDZPBSA-N
Compound name
tert-butyl N-[(5S)-5-amino-6-[(2S)-2-[[(2S)-1-[[(2S)-1-[2-chloroethyl(nitroso)carbamoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.3362 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.34348 232.8
[M+Na]+ 695.32542 232.7
[M-H]- 671.32892 233.3
[M+NH4]+ 690.37002 262.4
[M+K]+ 711.29936 231.9
[M+H-H2O]+ 655.33346 212.5
[M+HCOO]- 717.33440 237.5
[M+CH3COO]- 731.35005 287.0
[M+Na-2H]- 693.31087 257.3
[M]+ 672.33565 259.6
[M]- 672.33675 259.6
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.