CID 476746

Ngrtpgsr

Structural Information

Molecular Formula
C32H57N15O12
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C32H57N15O12/c1-15(49)24(46-26(54)17(5-2-8-39-31(35)36)43-22(51)12-41-25(53)16(33)11-21(34)50)29(57)47-10-4-7-20(47)28(56)42-13-23(52)44-19(14-48)27(55)45-18(30(58)59)6-3-9-40-32(37)38/h15-20,24,48-49H,2-14,33H2,1H3,(H2,34,50)(H,41,53)(H,42,56)(H,43,51)(H,44,52)(H,45,55)(H,46,54)(H,58,59)(H4,35,36,39)(H4,37,38,40)/t15-,16+,17+,18+,19+,20+,24+/m1/s1
InChIKey
SHYMNSNXVYTWKS-OPZBKXKGSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

843.4311 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.43838 271.3
[M+Na]+ 866.42032 260.1
[M-H]- 842.42382 273.2
[M+NH4]+ 861.46492 269.9
[M+K]+ 882.39426 269.2
[M+H-H2O]+ 826.42836 248.1
[M+HCOO]- 888.42930 269.6
[M+CH3COO]- 902.44495 271.8
[M+Na-2H]- 864.40577 313.1
[M]+ 843.43055 294.5
[M]- 843.43165 294.5
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.