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]+ 915.521276 310.2
[M+Na]+ 937.503218 311.1
[M-H]- 913.506724 307.6
[M+NH4]+ 932.547823 310.8
[M+K]+ 953.477158 304.2
[M+H-H2O]+ 897.511260 300.2
[M+HCOO]- 959.512201 311.1
[M+CH3COO]- 973.527851 313.3
[M+Na-2H]- 935.488666 334.7
[M]+ 914.51345142 324.9
[M]- 914.51454858 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.