CID 156903274

Vip236

Structural Information

Molecular Formula
C72H86N12O20S
SMILES
CCCNC(=O)NC1=CC(=CC=C1)S(=O)(=O)NC2=CC=CC(=C2)[C@@H](CC(=O)O)NC(=O)NC3=CC=C(C=C3)NC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C(C)C)C(=O)O[C@]5(C6=C(COC5=O)C(=O)N7CC8=C(C9=CC=CC=C9N=C8C7=C6)CC)CC
InChI
InChI=1S/C72H86N12O20S/c1-6-26-73-69(95)77-46-15-12-17-48(36-46)105(98,99)82-47-16-11-14-43(35-47)55(38-60(86)87)80-71(97)76-45-23-21-44(22-24-45)75-70(96)74-27-30-101-32-34-102-33-31-100-29-25-59(85)78-56(39-61(88)89)66(92)83-28-13-20-57(83)64(90)81-62(42(4)5)67(93)104-72(8-3)53-37-58-63-51(40-84(58)65(91)52(53)41-103-68(72)94)49(7-2)50-18-9-10-19-54(50)79-63/h9-12,14-19,21-24,35-37,42,55-57,62,82H,6-8,13,20,25-34,38-41H2,1-5H3,(H,78,85)(H,81,90)(H,86,87)(H,88,89)(H2,73,77,95)(H2,74,75,96)(H2,76,80,97)/t55-,56+,57+,62+,72+/m1/s1
InChIKey
NIZBSXQORMTMGG-MNFWRURASA-N
Compound name
(3S)-3-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1470.5802 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1471.5875 363.1
[M+Na]+ 1493.5694 363.7
[M-H]- 1469.5729 369.6
[M+NH4]+ 1488.6140 365.7
[M+K]+ 1509.5434 359.9
[M+H-H2O]+ 1453.5775 340.4
[M+HCOO]- 1515.5784 363.7
[M+CH3COO]- 1529.5941 363.8
[M+Na-2H]- 1491.5549 393.5
[M]+ 1470.5797 397.2
[M]- 1470.5807 397.2
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

patents stripe