CID 155802278

Nodularin-r-gsh

Structural Information

Molecular Formula
C51H77N11O16S
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)C(N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C(C)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C51H77N11O16S/c1-26(22-27(2)37(78-7)23-31-12-9-8-10-13-31)15-17-33-28(3)43(67)60-35(49(74)75)18-20-39(64)62(6)42(30(5)79-25-36(45(69)56-24-40(65)66)57-38(63)19-16-32(52)48(72)73)47(71)61-41(50(76)77)29(4)44(68)59-34(46(70)58-33)14-11-21-55-51(53)54/h8-10,12-13,15,17,22,27-30,32-37,41-42H,11,14,16,18-21,23-25,52H2,1-7H3,(H,56,69)(H,57,63)(H,58,70)(H,59,68)(H,60,67)(H,61,71)(H,65,66)(H,72,73)(H,74,75)(H,76,77)(H4,53,54,55)/b17-15+,26-22+/t27-,28-,29-,30?,32-,33-,34-,35+,36-,37-,41+,42?/m0/s1
InChIKey
QBMDYWDETQLVRP-SCXNOQFRSA-N
Compound name
(5R,6S,9S,12S,13S,16R)-2-[1-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethyl]-9-[3-(diaminomethylideneamino)propyl]-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1131.5271 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1132.5344 329.2
[M+Na]+ 1154.5163 325.0
[M-H]- 1130.5198 327.3
[M+NH4]+ 1149.5609 326.5
[M+K]+ 1170.4903 308.3
[M+H-H2O]+ 1114.5244 296.6
[M+HCOO]- 1176.5253 325.6
[M+CH3COO]- 1190.5410 326.9
[M+Na-2H]- 1152.5018 353.7
[M]+ 1131.5266 347.1
[M]- 1131.5276 347.1
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

No patent data available for this compound.