CID 51349239

Delparantag

Structural Information

Molecular Formula
C56H79N13O12
SMILES
COC1=C(C=C(C=C1)NC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CCCCN)C(=O)NC2=CC(=C(C=C2)OC)C(=O)N[C@@H](CCCCN)C(=O)NC3=CC(=C(C=C3)OC)C(=O)N[C@@H](CCCCN)C(=O)NC4=CC(=C(C=C4)OC)C(=O)N
InChI
InChI=1S/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/t41-,42-,43-,44-/m0/s1
InChIKey
PWFIFNGOPQUNIT-ITMZJIMRSA-N
Compound name
N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

1125.5972 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1126.6045 335.7
[M+Na]+ 1148.5864 333.7
[M-H]- 1124.5899 341.1
[M+NH4]+ 1143.6310 337.8
[M+K]+ 1164.5604 333.0
[M+H-H2O]+ 1108.5945 311.2
[M+HCOO]- 1170.5954 336.4
[M+CH3COO]- 1184.6111 337.2
[M+Na-2H]- 1146.5719 382.3
[M]+ 1125.5967 371.1
[M]- 1125.5977 371.1
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

patents stripe