CID 42609008

12678-07-8

Structural Information

Molecular Formula
C42H65N3O43S3
SMILES
CC(=O)NC1C(C(C(OC1OC2C(C(C(OC2C(=O)O)OC3C(C(OC(C3O)COS(=O)(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(C(OC(C5O)COS(=O)(=O)O)OC6C(C(C(OC6C(=O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)COS(=O)(=O)O)O)O
InChI
InChI=1S/C42H65N3O43S3/c1-7(46)43-13-19(52)16(49)10(4-75-89(66,67)68)78-38(13)84-29-21(54)24(57)41(87-32(29)35(61)62)83-27-15(45-9(3)48)40(80-12(18(27)51)6-77-91(72,73)74)86-30-22(55)25(58)42(88-33(30)36(63)64)82-26-14(44-8(2)47)39(79-11(17(26)50)5-76-90(69,70)71)85-28-20(53)23(56)37(65)81-31(28)34(59)60/h10-33,37-42,49-58,65H,4-6H2,1-3H3,(H,43,46)(H,44,47)(H,45,48)(H,59,60)(H,61,62)(H,63,64)(H,66,67,68)(H,69,70,71)(H,72,73,74)
InChIKey
ABHQVWCLVQDEKE-UHFFFAOYSA-N
Compound name
3-[3-acetamido-4-[5-[3-acetamido-4-[5-[3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

1395.2153 Da
Monoisotopic Mass

-14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1396.222576 343.5
[M+Na]+ 1418.204518 343.7
[M-H]- 1394.208024 353.3
[M+NH4]+ 1413.249123 346.2
[M+K]+ 1434.178458 341.1
[M+H-H2O]+ 1378.212560 345.7
[M+HCOO]- 1440.213501 345.3
[M+CH3COO]- 1454.229151 346.0
[M+Na-2H]- 1416.189966 377.9
[M]+ 1395.21475142 341.8
[M]- 1395.21584858 341.8
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