CID 3064929

Brn 6263472

Structural Information

Molecular Formula
C27H44Cl2N10O8
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)N(CCCl)N=O)N
InChI
InChI=1S/C27H44Cl2N10O8/c1-17(2)21(24(42)33-23(41)20-9-6-14-37(20)27(45)39(35-47)16-11-29)32-22(40)19-8-5-13-36(19)25(43)18(30)7-3-4-12-31-26(44)38(34-46)15-10-28/h17-21H,3-16,30H2,1-2H3,(H,31,44)(H,32,40)(H,33,41,42)/t18-,19-,20-,21-/m0/s1
InChIKey
YBBLEWUHKKZPCQ-TUFLPTIASA-N
Compound name
(2S)-2-N-[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1-N-(2-chloroethyl)-1-N-nitrosopyrrolidine-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.27203 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.27931 229.2
[M+Na]+ 729.26125 227.7
[M-H]- 705.26475 229.8
[M+NH4]+ 724.30585 230.9
[M+K]+ 745.23519 229.2
[M+H-H2O]+ 689.26929 209.9
[M+HCOO]- 751.27023 232.2
[M+CH3COO]- 765.28588 297.7
[M+Na-2H]- 727.24670 258.0
[M]+ 706.27148 259.1
[M]- 706.27258 259.1
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.