CID 3013482

Tat (48-57)

Structural Information

Molecular Formula
C55H109N31O12
SMILES
C(CCN)C[C@@H](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)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN
InChI
InChI=1S/C55H109N31O12/c56-21-3-1-11-31(79-41(89)30(78-40(88)29-58)13-5-23-72-50(60)61)42(90)80-32(12-2-4-22-57)43(91)81-33(14-6-24-73-51(62)63)44(92)82-35(16-8-26-75-53(66)67)46(94)85-37(19-20-39(59)87)48(96)84-34(15-7-25-74-52(64)65)45(93)83-36(17-9-27-76-54(68)69)47(95)86-38(49(97)98)18-10-28-77-55(70)71/h30-38H,1-29,56-58H2,(H2,59,87)(H,78,88)(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,93)(H,84,96)(H,85,94)(H,86,95)(H,97,98)(H4,60,61,72)(H4,62,63,73)(H4,64,65,74)(H4,66,67,75)(H4,68,69,76)(H4,70,71,77)/t30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
AJFGTSYBZVRLJD-IWLMWFOOSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

1395.8872 Da
Monoisotopic Mass

-14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1396.8945 256.9
[M+Na]+ 1418.8764 238.1
[M-H]- 1394.8799 257.0
[M+NH4]+ 1413.9210 249.2
[M+K]+ 1434.8504 248.8
[M+H-H2O]+ 1378.8845 236.2
[M+HCOO]- 1440.8854 248.0
[M+CH3COO]- 1454.9011 249.0
[M+Na-2H]- 1416.8619 300.2
[M]+ 1395.8867 229.9
[M]- 1395.8877 229.9
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