CID 5481538

Vsrnypiaq

Structural Information

Molecular Formula
C46H74N14O14
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](CO)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C46H74N14O14/c1-6-23(4)36(43(71)53-24(5)37(65)55-28(45(73)74)15-16-33(47)63)59-41(69)32-10-8-18-60(32)44(72)30(19-25-11-13-26(62)14-12-25)57-39(67)29(20-34(48)64)56-38(66)27(9-7-17-52-46(50)51)54-40(68)31(21-61)58-42(70)35(49)22(2)3/h11-14,22-24,27-32,35-36,61-62H,6-10,15-21,49H2,1-5H3,(H2,47,63)(H2,48,64)(H,53,71)(H,54,68)(H,55,65)(H,56,66)(H,57,67)(H,58,70)(H,59,69)(H,73,74)(H4,50,51,52)/t23-,24-,27-,28-,29-,30-,31-,32-,35-,36-/m0/s1
InChIKey
PDGDBJQXYPMJPL-QJYUYMELSA-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]-3-hydroxypropanoyl]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

1046.5509 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5582 320.7
[M+Na]+ 1069.5401 309.0
[M-H]- 1045.5436 327.1
[M+NH4]+ 1064.5847 319.6
[M+K]+ 1085.5141 313.8
[M+H-H2O]+ 1029.5482 293.8
[M+HCOO]- 1091.5491 318.2
[M+CH3COO]- 1105.5648 319.1
[M+Na-2H]- 1067.5256 363.3
[M]+ 1046.5504 346.4
[M]- 1046.5514 346.4
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.