CID 131704301

Pd041493

Structural Information

Molecular Formula
C21H33ClN6O3
SMILES
C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CCCN=C(N)N)[C@@H](CCl)O
InChI
InChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+,18-/m1/s1
InChIKey
DVFLYEYCMMLBTQ-VSZNYVQBSA-N
Compound name
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(2S,3S)-1-chloro-6-(diaminomethylideneamino)-2-hydroxyhexan-3-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.23026 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.23754 209.7
[M+Na]+ 475.21948 207.3
[M-H]- 451.22298 212.1
[M+NH4]+ 470.26408 216.5
[M+K]+ 491.19342 204.5
[M+H-H2O]+ 435.22752 200.5
[M+HCOO]- 497.22846 222.6
[M+CH3COO]- 511.24411 242.7
[M+Na-2H]- 473.20493 202.1
[M]+ 452.22971 204.4
[M]- 452.23081 204.4
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.