CID 5481290

Tati-sta-qrgn

Structural Information

Molecular Formula
C42H76N14O15
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C42H76N14O15/c1-8-19(4)33(55-40(69)34(22(7)58)56-35(64)20(5)50-38(67)32(45)21(6)57)39(68)54-25(14-18(2)3)27(59)16-30(62)51-24(11-12-28(43)60)37(66)53-23(10-9-13-48-42(46)47)36(65)49-17-31(63)52-26(41(70)71)15-29(44)61/h18-27,32-34,57-59H,8-17,45H2,1-7H3,(H2,43,60)(H2,44,61)(H,49,65)(H,50,67)(H,51,62)(H,52,63)(H,53,66)(H,54,68)(H,55,69)(H,56,64)(H,70,71)(H4,46,47,48)/t19?,20-,21+,22+,23-,24-,25-,26-,27-,32-,33-,34-/m0/s1
InChIKey
HIXWKQLKYWONFB-QUAVXUGYSA-N
Compound name
(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1016.56146 Da
Monoisotopic Mass

-8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.5687 312.7
[M+Na]+ 1039.5507 297.9
[M-H]- 1015.5542 319.3
[M+NH4]+ 1034.5953 310.4
[M+K]+ 1055.5246 301.8
[M+H-H2O]+ 999.55872 287.4
[M+HCOO]- 1061.5597 309.1
[M+CH3COO]- 1075.5753 310.2
[M+Na-2H]- 1037.5361 358.8
[M]+ 1016.5609 331.0
[M]- 1016.5620 331.0
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.