CID 11815573

Seco[d-asp(3)]microcystin-rr

Structural Information

Molecular Formula
C48H75N13O13
SMILES
C[C@@H](/C=C(\C)/C=C/[C@@H]([C@H](C)C(=O)N[C@H](CCC(=O)NC)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(=O)C)[C@H](CC1=CC=CC=C1)OC
InChI
InChI=1S/C48H75N13O13/c1-26(23-27(2)37(74-7)24-31-13-9-8-10-14-31)17-18-32(28(3)40(65)60-35(45(70)71)19-20-38(63)53-6)58-43(68)33(15-11-21-54-47(49)50)57-39(64)25-36(46(72)73)61-44(69)34(16-12-22-55-48(51)52)59-41(66)29(4)56-42(67)30(5)62/h8-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-7H3,(H,53,63)(H,56,67)(H,57,64)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,49,50,54)(H4,51,52,55)/b18-17+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
InChIKey
RDMMSXPNHDOGME-LTPNNWFFSA-N
Compound name
(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-[[(2S)-2-[[(3R)-3-carboxy-3-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-(2-oxopropanoylamino)propanoyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-(methylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1041.5607 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.5680 317.9
[M+Na]+ 1064.5499 307.0
[M-H]- 1040.5534 325.1
[M+NH4]+ 1059.5945 317.5
[M+K]+ 1080.5239 307.6
[M+H-H2O]+ 1024.5580 292.2
[M+HCOO]- 1086.5589 316.3
[M+CH3COO]- 1100.5746 317.4
[M+Na-2H]- 1062.5354 364.7
[M]+ 1041.5602 348.7
[M]- 1041.5612 348.7
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

patents stripe