CID 118475890

Ugodotin

Structural Information

Molecular Formula
C58H87N7O11
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)CCC3=CC=C(C=C3)N(C)C(=O)CCCCCN4C(=O)C=CC4=O
InChI
InChI=1S/C58H87N7O11/c1-13-39(6)53(46(75-11)36-50(69)64-33-20-23-45(64)54(76-12)40(7)55(70)59-44(58(73)74)35-42-21-16-14-17-22-42)63(10)57(72)51(37(2)3)60-56(71)52(38(4)5)61(8)34-31-41-25-27-43(28-26-41)62(9)47(66)24-18-15-19-32-65-48(67)29-30-49(65)68/h14,16-17,21-22,25-30,37-40,44-46,51-54H,13,15,18-20,23-24,31-36H2,1-12H3,(H,59,70)(H,60,71)(H,73,74)/t39-,40+,44-,45-,46+,51-,52-,53-,54+/m0/s1
InChIKey
BSCRDFPCRWTKAL-STLJTYBBSA-N
Compound name
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

1057.6464 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.6537 321.0
[M+Na]+ 1080.6356 321.8
[M-H]- 1056.6391 331.2
[M+NH4]+ 1075.6802 325.4
[M+K]+ 1096.6096 313.0
[M+H-H2O]+ 1040.6437 296.0
[M+HCOO]- 1102.6446 324.6
[M+CH3COO]- 1116.6603 354.9
[M+Na-2H]- 1078.6211 351.9
[M]+ 1057.6459 370.2
[M]- 1057.6469 370.2
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