CID 86579711

I-i-r-k-i-i-r-k-nh2

Structural Information

Molecular Formula
C50H99N17O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCCN)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCCN)C(=O)N)N
InChI
InChI=1S/C50H99N17O8/c1-9-29(5)37(53)45(72)66-38(30(6)10-2)46(73)64-36(24-20-28-60-50(57)58)43(70)62-34(22-16-14-18-26-52)44(71)65-40(32(8)12-4)48(75)67-39(31(7)11-3)47(74)63-35(23-19-27-59-49(55)56)42(69)61-33(41(54)68)21-15-13-17-25-51/h29-40H,9-28,51-53H2,1-8H3,(H2,54,68)(H,61,69)(H,62,70)(H,63,74)(H,64,73)(H,65,71)(H,66,72)(H,67,75)(H4,55,56,59)(H4,57,58,60)/t29-,30+,31-,32+,33-,34-,35-,36+,37-,38+,39-,40+/m0/s1
InChIKey
FTOLVDKSQACTJR-BBLNTDJSSA-N
Compound name
(2S)-7-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2R,3R)-2-[[(2S)-7-amino-2-[[(2R)-2-[[(2R,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]heptanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]heptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1065.7863 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.7936 321.6
[M+Na]+ 1088.7755 310.4
[M-H]- 1064.7790 326.3
[M+NH4]+ 1083.8201 320.6
[M+K]+ 1104.7495 314.5
[M+H-H2O]+ 1048.7836 297.8
[M+HCOO]- 1110.7845 319.0
[M+CH3COO]- 1124.8002 319.7
[M+Na-2H]- 1086.7610 371.2
[M]+ 1065.7858 350.1
[M]- 1065.7868 350.1
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

No patent data available for this compound.