CID 476739

Insryycd

Structural Information

Molecular Formula
C44H64N12O15S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
InChI
InChI=1S/C44H64N12O15S/c1-3-21(2)35(46)42(69)53-29(17-33(45)60)39(66)55-31(19-57)40(67)50-26(5-4-14-49-44(47)48)36(63)51-27(15-22-6-10-24(58)11-7-22)37(64)52-28(16-23-8-12-25(59)13-9-23)38(65)56-32(20-72)41(68)54-30(43(70)71)18-34(61)62/h6-13,21,26-32,35,57-59,72H,3-5,14-20,46H2,1-2H3,(H2,45,60)(H,50,67)(H,51,63)(H,52,64)(H,53,69)(H,54,68)(H,55,66)(H,56,65)(H,61,62)(H,70,71)(H4,47,48,49)/t21-,26-,27-,28-,29-,30-,31-,32-,35-/m0/s1
InChIKey
HISHVGAUXKESHS-FUFSHUSKSA-N
Compound name
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1032.4335 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.4408 320.3
[M+Na]+ 1055.4227 312.4
[M-H]- 1031.4262 328.1
[M+NH4]+ 1050.4673 321.1
[M+K]+ 1071.3967 313.4
[M+H-H2O]+ 1015.4308 295.2
[M+HCOO]- 1077.4317 319.8
[M+CH3COO]- 1091.4474 320.8
[M+Na-2H]- 1053.4082 365.5
[M]+ 1032.4330 353.2
[M]- 1032.4340 353.2
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.