CID 154699572

Ns00117329

Structural Information

Molecular Formula
C17H30Cl2N5O9PS
SMILES
C1COP(=O)(N(C1OSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCCl)NCCCl
InChI
InChI=1S/C17H30Cl2N5O9PS/c18-4-6-22-34(31)24(7-5-19)14(3-8-32-34)33-35-10-12(16(28)21-9-15(26)27)23-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,31)(H,23,25)(H,26,27)(H,29,30)/t11-,12-,14?,34?/m0/s1
InChIKey
DSLZNGNGALUIJI-LGUIJYROSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(2-chloroethyl)-2-(2-chloroethylamino)-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]oxysulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.0879 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.09518 206.8
[M+Na]+ 604.07712 203.9
[M-H]- 580.08062 203.7
[M+NH4]+ 599.12172 232.1
[M+K]+ 620.05106 203.9
[M+H-H2O]+ 564.08516 200.7
[M+HCOO]- 626.08610 228.2
[M+CH3COO]- 640.10175 254.6
[M+Na-2H]- 602.06257 202.3
[M]+ 581.08735 211.9
[M]- 581.08845 211.9
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.