CID 5480308

Nawvawrnr

Structural Information

Molecular Formula
C53H77N19O12
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C53H77N19O12/c1-25(2)42(72-49(81)38(20-29-24-64-34-14-8-6-12-31(29)34)70-43(75)26(3)65-45(77)32(54)21-40(55)73)50(82)66-27(4)44(76)69-37(19-28-23-63-33-13-7-5-11-30(28)33)47(79)67-35(15-9-17-61-52(57)58)46(78)71-39(22-41(56)74)48(80)68-36(51(83)84)16-10-18-62-53(59)60/h5-8,11-14,23-27,32,35-39,42,63-64H,9-10,15-22,54H2,1-4H3,(H2,55,73)(H2,56,74)(H,65,77)(H,66,82)(H,67,79)(H,68,80)(H,69,76)(H,70,75)(H,71,78)(H,72,81)(H,83,84)(H4,57,58,61)(H4,59,60,62)/t26-,27-,32-,35-,36-,37-,38-,39-,42-/m0/s1
InChIKey
NBJVVZIXTNGOGD-TZYYHATRSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1171.5999 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1172.6072 335.0
[M+Na]+ 1194.5891 324.0
[M-H]- 1170.5926 340.4
[M+NH4]+ 1189.6337 333.7
[M+K]+ 1210.5631 332.3
[M+H-H2O]+ 1154.5972 307.2
[M+HCOO]- 1216.5981 331.3
[M+CH3COO]- 1230.6138 331.3
[M+Na-2H]- 1192.5746 374.9
[M]+ 1171.5994 360.9
[M]- 1171.6004 360.9
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.