CID 13629219

120599-82-8

Structural Information

Molecular Formula
C22H34N8O7
SMILES
CCCC[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC
InChI
InChI=1S/C22H34N8O7/c1-3-4-6-16(29-22(34)37-2)19(32)26-13-18(31)28-17(7-5-12-25-21(23)24)20(33)27-14-8-10-15(11-9-14)30(35)36/h8-11,16-17H,3-7,12-13H2,1-2H3,(H,26,32)(H,27,33)(H,28,31)(H,29,34)(H4,23,24,25)/t16-,17+/m1/s1
InChIKey
XEXULFKIPLAHKX-SJORKVTESA-N
Compound name
methyl N-[(2R)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

522.25507 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.26235 232.8
[M+Na]+ 545.24429 251.6
[M-H]- 521.24779 250.8
[M+NH4]+ 540.28889 240.8
[M+K]+ 561.21823 239.6
[M+H-H2O]+ 505.25233 224.6
[M+HCOO]- 567.25327 225.6
[M+CH3COO]- 581.26892 256.8
[M+Na-2H]- 543.22974 225.6
[M]+ 522.25452 212.8
[M]- 522.25562 212.8
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

patents stripe