CID 163067410

(2s)-2-[[(2s)-2-[[(2s)-2-amino-5-[[amino-(sulfoamino)phosphinimyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Structural Information

Molecular Formula
C14H33N10O7PS
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCN[P@](=N)(N)NS(=O)(=O)O)N
InChI
InChI=1S/C14H33N10O7PS/c1-8(11(25)23-10(13(27)28)5-3-6-20-14(16)17)22-12(26)9(15)4-2-7-21-32(18,19)24-33(29,30)31/h8-10H,2-7,15H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H4,16,17,20)(H,29,30,31)(H5,18,19,21,24)/t8-,9-,10-/m0/s1
InChIKey
YHZJJCDLDGYDKK-GUBZILKMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-(sulfoamino)phosphinimyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.1992 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.20648 206.9
[M+Na]+ 539.18842 207.5
[M-H]- 515.19192 206.4
[M+NH4]+ 534.23302 209.2
[M+K]+ 555.16236 209.5
[M+H-H2O]+ 499.19646 190.7
[M+HCOO]- 561.19740 211.1
[M+CH3COO]- 575.21305 265.8
[M+Na-2H]- 537.17387 242.8
[M]+ 516.19865 235.3
[M]- 516.19975 235.3
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.