CID 163131

No. 407

Structural Information

Molecular Formula
C23H33N5O8S
SMILES
COCCN(CC(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C1=CC2=CC(=C(C=C2C=C1)OC)OC
InChI
InChI=1S/C23H33N5O8S/c1-34-10-9-28(14-21(29)30)22(31)18(5-4-8-26-23(24)25)27-37(32,33)17-7-6-15-12-19(35-2)20(36-3)13-16(15)11-17/h6-7,11-13,18,27H,4-5,8-10,14H2,1-3H3,(H,29,30)(H4,24,25,26)/t18-/m0/s1
InChIKey
NWPBDBZSRAXKBY-SFHVURJKSA-N
Compound name
2-[[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(2-methoxyethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

157
Patents

539.20496 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.21224 218.8
[M+Na]+ 562.19418 219.5
[M+NH4]+ 557.23878 218.4
[M+K]+ 578.16812 218.4
[M-H]- 538.19768 217.1
[M+Na-2H]- 560.17963 217.9
[M]+ 539.20441 217.7
[M]- 539.20551 217.7
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

patents stripe