CID 15959048

L-tat9

Structural Information

Molecular Formula
C55H109N31O11
SMILES
CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N
InChI
InChI=1S/C55H109N31O11/c1-30(87)78-32(15-7-25-73-51(62)63)42(90)80-33(12-2-4-22-56)44(92)81-34(13-3-5-23-57)45(93)83-36(17-9-27-75-53(66)67)46(94)84-38(19-11-29-77-55(70)71)48(96)86-39(20-21-40(58)88)49(97)85-37(18-10-28-76-54(68)69)47(95)82-35(16-8-26-74-52(64)65)43(91)79-31(41(59)89)14-6-24-72-50(60)61/h31-39H,2-29,56-57H2,1H3,(H2,58,88)(H2,59,89)(H,78,87)(H,79,91)(H,80,90)(H,81,92)(H,82,95)(H,83,93)(H,84,94)(H,85,97)(H,86,96)(H4,60,61,72)(H4,62,63,73)(H4,64,65,74)(H4,66,67,75)(H4,68,69,76)(H4,70,71,77)/t31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
ZTVPGBAZKYFNPM-FECDPLHUSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1379.8923 Da
Monoisotopic Mass

-12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1380.8996 259.6
[M+Na]+ 1402.8815 241.2
[M-H]- 1378.8850 259.8
[M+NH4]+ 1397.9261 252.3
[M+K]+ 1418.8555 251.7
[M+H-H2O]+ 1362.8896 239.0
[M+HCOO]- 1424.8905 251.0
[M+CH3COO]- 1438.9062 251.9
[M+Na-2H]- 1400.8670 303.4
[M]+ 1379.8918 235.8
[M]- 1379.8928 235.8
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