CID 139597118

N-nitroso mab 1a

Structural Information

Molecular Formula
C49H74N2O14
SMILES
CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)N(C)N=O)OC)OC)\C)C
InChI
InChI=1S/C49H74N2O14/c1-12-26(2)44-29(5)18-19-48(65-44)24-35-21-34(64-48)17-16-28(4)43(27(3)14-13-15-33-25-58-46-42(52)30(6)20-36(47(53)61-35)49(33,46)54)62-40-23-38(57-11)45(32(8)60-40)63-39-22-37(56-10)41(31(7)59-39)51(9)50-55/h13-16,18-20,26-27,29,31-32,34-46,52,54H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,48+,49+/m0/s1
InChIKey
SNJHGCNFTHLYPV-NSBHKLITSA-N
Compound name
N-[(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]-N-methylnitrous amide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

914.514 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.52128 310.2
[M+Na]+ 937.50322 311.1
[M-H]- 913.50672 307.6
[M+NH4]+ 932.54782 310.8
[M+K]+ 953.47716 304.2
[M+H-H2O]+ 897.51126 300.2
[M+HCOO]- 959.51220 311.1
[M+CH3COO]- 973.52785 313.3
[M+Na-2H]- 935.48867 334.7
[M]+ 914.51345 324.9
[M]- 914.51455 324.9
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.