CID 5481539

Varnypiaq

Structural Information

Molecular Formula
C46H74N14O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C46H74N14O13/c1-7-23(4)36(43(70)54-25(6)38(65)56-29(45(72)73)16-17-33(47)62)59-41(68)32-11-9-19-60(32)44(71)31(20-26-12-14-27(61)15-13-26)58-40(67)30(21-34(48)63)57-39(66)28(10-8-18-52-46(50)51)55-37(64)24(5)53-42(69)35(49)22(2)3/h12-15,22-25,28-32,35-36,61H,7-11,16-21,49H2,1-6H3,(H2,47,62)(H2,48,63)(H,53,69)(H,54,70)(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H,59,68)(H,72,73)(H4,50,51,52)/t23-,24-,25-,28-,29-,30-,31-,32-,35-,36-/m0/s1
InChIKey
UNDUFLYTJJAHHK-VXVRDCSRSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1030.556 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5633 321.2
[M+Na]+ 1053.5452 310.2
[M-H]- 1029.5487 327.9
[M+NH4]+ 1048.5898 320.6
[M+K]+ 1069.5192 314.4
[M+H-H2O]+ 1013.5533 294.5
[M+HCOO]- 1075.5542 319.1
[M+CH3COO]- 1089.5699 320.0
[M+Na-2H]- 1051.5307 364.1
[M]+ 1030.5555 350.4
[M]- 1030.5565 350.4
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.