CID 16133930

164515-56-4

Structural Information

Molecular Formula
C56H51Cl2N5O18
SMILES
CC(C)(C)OC(=O)N[C@@H]1C2=CC(=C(C(=C2)OC3=C(C=C(C=C3)C[C@H](C(=O)O)NC(=O)OCC4=CC=CC=C4)Cl)O)OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC1=O)O)C(=O)OC)O)Cl
InChI
InChI=1S/C56H51Cl2N5O18/c1-56(2,3)81-55(76)63-44-29-20-40(79-38-14-10-26(16-33(38)57)17-35(52(72)73)59-54(75)78-24-25-8-6-5-7-9-25)48(68)41(21-29)80-39-15-12-28(19-34(39)58)47(67)46-51(71)61-45(53(74)77-4)32-22-30(64)23-37(66)42(32)31-18-27(11-13-36(31)65)43(49(69)62-46)60-50(44)70/h5-16,18-23,35,43-47,64-68H,17,24H2,1-4H3,(H,59,75)(H,60,70)(H,61,71)(H,62,69)(H,63,76)(H,72,73)/t35-,43-,44-,45+,46+,47-/m1/s1
InChIKey
SGAOEMISANIUHU-ZBNITVSUSA-N
Compound name
(2R)-3-[3-chloro-4-[[(1R,13S,16S,17R,28R)-20-chloro-5,8,10,17,24-pentahydroxy-13-methoxycarbonyl-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl]oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1151.2606 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1152.2679 296.7
[M+Na]+ 1174.2498 305.0
[M-H]- 1150.2533 294.5
[M+NH4]+ 1169.2944 298.1
[M+K]+ 1190.2238 282.4
[M+H-H2O]+ 1134.2579 274.4
[M+HCOO]- 1196.2588 298.5
[M+CH3COO]- 1210.2745 300.4
[M+Na-2H]- 1172.2353 306.2
[M]+ 1151.2601 318.4
[M]- 1151.2611 318.4
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

No patent data available for this compound.